3-Formyl-2-methylindole

Details

• Internal ID: dc404049-803d-4454-9f6e-2f3e577dc2ea
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2-methyl-1H-indole-3-carbaldehyde
• InChI: InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
• InChI Key: CYZIVXOEJNAIBS-UHFFFAOYSA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.068413911 g/mol
• Topological Polar Surface Area (TPSA): 32.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-Methyl-1H-indole-3-carbaldehyde
• 2-Methylindole-3-carboxaldehyde
• 3-Formyl-2-methylindole
• 2-Methyl-3-formylindole
• 1H-Indole-3-carboxaldehyde, 2-methyl-
• Indole-3-carboxaldehyde, 2-methyl-
• R0Y4EK4FX7
• EINECS 226-512-6
• NSC 11895
• NSC-11895
• 2-Methyl-1H-indole-3-carboxaldehyde
• DTXSID1063853
• RefChem:502048
• DTXCID8041614
• Indole-3-carboxaldehyde, 2-methyl-(8CI)
• 226-512-6
• MFCD00012077
• 2-methylindole-3-carbaldehyde
• NSC11895
• UNII-R0Y4EK4FX7
• BIDD:GT0605
• SCHEMBL248974
• SCHEMBL2907190
• SCHEMBL6210695
• SCHEMBL29378092
• 3-Indolecarbaldehyde, 2-methyl-
• ALBB-000205
• SBB015331
• STK041022
• 2-Methyl-1H-indole-3-carbaldehyde #
• AKOS000118949
• 2-Methylindole-3-carboxaldehyde, 97%
• CS-W007520
• PS-3273
• NCGC00335106-01
• AC-23428
• SY018466
• DB-021386
• M1485
• NS00032984
• ST45031080
• EN300-18130
• AB01327611-02
• F065307
• Q63392569
• Z57197606
• InChI=1/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7477	74.77%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5212	52.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7590	75.90%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8449	84.49%
P-glycoprotein inhibitior	-	0.9887	98.87%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.5585	55.85%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.7298	72.98%
CYP2C9 inhibition	-	0.6612	66.12%
CYP2C19 inhibition	+	0.7498	74.98%
CYP2D6 inhibition	-	0.7618	76.18%
CYP1A2 inhibition	+	0.9395	93.95%
CYP2C8 inhibition	-	0.8783	87.83%
CYP inhibitory promiscuity	-	0.5881	58.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6386	63.86%
Eye corrosion	-	0.9693	96.93%
Eye irritation	+	0.9964	99.64%
Skin irritation	+	0.5416	54.16%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5671	56.71%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	+	0.6354	63.54%
skin sensitisation	-	0.7279	72.79%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4685	46.85%
Acute Oral Toxicity (c)	III	0.8196	81.96%
Estrogen receptor binding	-	0.8674	86.74%
Androgen receptor binding	-	0.6051	60.51%
Thyroid receptor binding	-	0.6820	68.20%
Glucocorticoid receptor binding	-	0.8912	89.12%
Aromatase binding	-	0.6954	69.54%
PPAR gamma	-	0.7712	77.12%
Honey bee toxicity	-	0.9487	94.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.6625	66.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.17%	94.73%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 73166
• NPASS: NPC179110