7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

C17H12N4S — CID 153329674

IUPAC7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2ccc(C#N)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H12N4S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-22-14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,1H3
InChIKeyORALHTQKUKDYKF-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.34
Rot. Bonds3

About 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 153329674) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID153329674
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2ccc(C#N)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H12N4S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-22-14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,1H3
InChIKeyORALHTQKUKDYKF-UHFFFAOYSA-N
XLogP4.34
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanylphenyl]methyl]acetamide
CID 153329681
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
4-methyl-7-(methylamino)-1H-indole-3-carbonitrile
CID 139366191
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
CID 171804927
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
CID 139366368
4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949751
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478

Frequently Asked Questions

What is the IUPAC name of 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (CID 153329674) is 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is Cc1ccc(NSc2ccc(C#N)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is ORALHTQKUKDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-22-14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,1H3.
What are the key properties of 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 304.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 153329674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).