2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

C17H18N6O — CID 95203720

IUPAC2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCc1nc([C@H](C)NC(=O)Cn2c(C)c(C#N)c3ccccc32)n[nH]1
InChIInChI=1S/C17H18N6O/c1-10(17-20-12(3)21-22-17)19-16(24)9-23-11(2)14(8-18)13-6-4-5-7-15(13)23/h4-7,10H,9H2,1-3H3,(H,19,24)(H,20,21,22)/t10-/m0/s1
InChIKeyCCZKQBJIVWYIBI-JTQLQIEISA-N
MW322.37 g/mol
LogP2.13
Rot. Bonds4

About 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 95203720) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID95203720
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCc1nc([C@H](C)NC(=O)Cn2c(C)c(C#N)c3ccccc32)n[nH]1
InChIInChI=1S/C17H18N6O/c1-10(17-20-12(3)21-22-17)19-16(24)9-23-11(2)14(8-18)13-6-4-5-7-15(13)23/h4-7,10H,9H2,1-3H3,(H,19,24)(H,20,21,22)/t10-/m0/s1
InChIKeyCCZKQBJIVWYIBI-JTQLQIEISA-N
XLogP2.13
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[2-(3-bromo-2-methylindol-1-yl)acetyl]amino]propanoic acid
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2-(3-cyano-2-methylindol-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 95203720) is 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide is Cc1nc([C@H](C)NC(=O)Cn2c(C)c(C#N)c3ccccc32)n[nH]1.
What is the InChIKey of 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is CCZKQBJIVWYIBI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N6O/c1-10(17-20-12(3)21-22-17)19-16(24)9-23-11(2)14(8-18)13-6-4-5-7-15(13)23/h4-7,10H,9H2,1-3H3,(H,19,24)(H,20,21,22)/t10-/m0/s1.
What are the key properties of 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 322.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methylindol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 95203720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).