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

C17H19N5S — CID 170949751

IUPAC4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cn(CC(C)C)cn2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H19N5S/c1-11(2)8-22-9-15(20-10-22)23-21-14-5-4-12(3)16-13(6-18)7-19-17(14)16/h4-5,7,9-11,19,21H,8H2,1-3H3
InChIKeyKNMQKKHYFDRMSQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.32
Rot. Bonds5

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

4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 170949751) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID170949751
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cn(CC(C)C)cn2)c2[nH]cc(C#N)c12
InChIInChI=1S/C17H19N5S/c1-11(2)8-22-9-15(20-10-22)23-21-14-5-4-12(3)16-13(6-18)7-19-17(14)16/h4-5,7,9-11,19,21H,8H2,1-3H3
InChIKeyKNMQKKHYFDRMSQ-UHFFFAOYSA-N
XLogP4.32
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.32
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

7-[(1-ethyl-2-methylimidazol-4-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949765
7-[(4-cyanophenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 153329674
7-[(2-ethyl-1,3-thiazol-5-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949685
7-[(4-ethylphenyl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 142616692
7-[(5-bromo-1,3-thiazol-2-yl)sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949865
4-methyl-7-(1,2-thiazol-4-ylsulfanylamino)-1H-indole-3-carbonitrile
CID 170949637
4-methyl-7-(methylamino)-1H-indole-3-carbonitrile
CID 139366191
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
7-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]sulfanylamino]-4-methyl-1H-indole-3-carbonitrile
CID 170949478
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
CID 172572624
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 170949751) is 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile is Cc1ccc(NSc2cn(CC(C)C)cn2)c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is KNMQKKHYFDRMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-11(2)8-22-9-15(20-10-22)23-21-14-5-4-12(3)16-13(6-18)7-19-17(14)16/h4-5,7,9-11,19,21H,8H2,1-3H3.
What are the key properties of 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 325.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-(2-methylpropyl)imidazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).