3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile

C17H13N3OS — CID 139366368

IUPAC3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
SMILESCc1ccc(NSc2cccc(C#N)c2)c2[nH]cc(C=O)c12
InChIInChI=1S/C17H13N3OS/c1-11-5-6-15(17-16(11)13(10-21)9-19-17)20-22-14-4-2-3-12(7-14)8-18/h2-7,9-10,19-20H,1H3
InChIKeyYAHKEKUPOFFEBC-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.28
Rot. Bonds4

About 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile

3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile (PubChem CID 139366368) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
PubChem CID139366368
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
SMILESCc1ccc(NSc2cccc(C#N)c2)c2[nH]cc(C=O)c12
InChIInChI=1S/C17H13N3OS/c1-11-5-6-15(17-16(11)13(10-21)9-19-17)20-22-14-4-2-3-12(7-14)8-18/h2-7,9-10,19-20H,1H3
InChIKeyYAHKEKUPOFFEBC-UHFFFAOYSA-N
XLogP4.28
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
CID 139366366
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide
CID 139366377
4-[(3-cyanophenyl)sulfanylamino]-1H-indole-3-carbonitrile
CID 139366487
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
N,N-dimethylmethanamine;ethane;7-[(4-formyl-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 177228496
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
7-hydroxy-4-methyl-1H-indole-3-carbaldehyde
CID 105435994
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
CID 153329681
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
tert-butyl N-(3-formyl-4-methyl-1H-indol-7-yl)carbamate
CID 18752863

Frequently Asked Questions

What is the IUPAC name of 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The IUPAC name of 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile (CID 139366368) is 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The canonical SMILES for 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile is Cc1ccc(NSc2cccc(C#N)c2)c2[nH]cc(C=O)c12.
What is the InChIKey of 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The InChIKey is YAHKEKUPOFFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-11-5-6-15(17-16(11)13(10-21)9-19-17)20-22-14-4-2-3-12(7-14)8-18/h2-7,9-10,19-20H,1H3.
What are the key properties of 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile has a molecular weight of 307.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile is sourced from PubChem (CID 139366368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).