7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

C16H17N5S — CID 170949765

IUPAC7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCCn1cc(SNc2ccc(C)c3c(C#N)c[nH]c23)nc1C
InChIInChI=1S/C16H17N5S/c1-4-21-9-14(19-11(21)3)22-20-13-6-5-10(2)15-12(7-17)8-18-16(13)15/h5-6,8-9,18,20H,4H2,1-3H3
InChIKeyPZJGPSUTAUDFBI-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.99
Rot. Bonds4

About 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile

7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (PubChem CID 170949765) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
PubChem CID170949765
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
SMILESCCn1cc(SNc2ccc(C)c3c(C#N)c[nH]c23)nc1C
InChIInChI=1S/C16H17N5S/c1-4-21-9-14(19-11(21)3)22-20-13-6-5-10(2)15-12(7-17)8-18-16(13)15/h5-6,8-9,18,20H,4H2,1-3H3
InChIKeyPZJGPSUTAUDFBI-UHFFFAOYSA-N
XLogP3.99
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 170949751
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
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
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
4-methyl-7-(methylamino)-1H-indole-3-carbonitrile
CID 139366191
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572515
4-methyl-7-[[4-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 177228537
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624

Frequently Asked Questions

What is the IUPAC name of 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The IUPAC name of 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile (CID 170949765) is 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The canonical SMILES for 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is CCn1cc(SNc2ccc(C)c3c(C#N)c[nH]c23)nc1C.
What is the InChIKey of 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
The InChIKey is PZJGPSUTAUDFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-4-21-9-14(19-11(21)3)22-20-13-6-5-10(2)15-12(7-17)8-18-16(13)15/h5-6,8-9,18,20H,4H2,1-3H3.
What are the key properties of 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile?
7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).