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

C18H17N3S — CID 142616692

IUPAC7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1
InChIInChI=1S/C18H17N3S/c1-3-13-5-7-15(8-6-13)22-21-16-9-4-12(2)17-14(10-19)11-20-18(16)17/h4-9,11,20-21H,3H2,1-2H3
InChIKeyKHZOFBAFDVGQRK-UHFFFAOYSA-N
MW307.42 g/mol
LogP5.03
Rot. Bonds4

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

7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 142616692) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID142616692
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1
InChIInChI=1S/C18H17N3S/c1-3-13-5-7-15(8-6-13)22-21-16-9-4-12(2)17-14(10-19)11-20-18(16)17/h4-9,11,20-21H,3H2,1-2H3
InChIKeyKHZOFBAFDVGQRK-UHFFFAOYSA-N
XLogP5.03
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.42
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
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
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
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
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
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228537

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (CID 142616692) is 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is CCc1ccc(SNc2ccc(C)c3c(C#N)c[nH]c23)cc1.
What is the InChIKey of 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is KHZOFBAFDVGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-3-13-5-7-15(8-6-13)22-21-16-9-4-12(2)17-14(10-19)11-20-18(16)17/h4-9,11,20-21H,3H2,1-2H3.
What are the key properties of 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 307.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 142616692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).