2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile

C21H24N6O — CID 50983314

IUPAC2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CCC(Cc2nncn2C)CC1
InChIInChI=1S/C21H24N6O/c1-15-18(12-22)17-5-3-4-6-19(17)27(15)13-21(28)26-9-7-16(8-10-26)11-20-24-23-14-25(20)2/h3-6,14,16H,7-11,13H2,1-2H3
InChIKeyVFLQAGNDJSEGMH-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.43
Rot. Bonds4

About 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile

2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile (PubChem CID 50983314) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile
PubChem CID50983314
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CCC(Cc2nncn2C)CC1
InChIInChI=1S/C21H24N6O/c1-15-18(12-22)17-5-3-4-6-19(17)27(15)13-21(28)26-9-7-16(8-10-26)11-20-24-23-14-25(20)2/h3-6,14,16H,7-11,13H2,1-2H3
InChIKeyVFLQAGNDJSEGMH-UHFFFAOYSA-N
XLogP2.43
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The IUPAC name of 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile (CID 50983314) is 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile.
What is the SMILES notation for 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The canonical SMILES for 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile is Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC(Cc2nncn2C)CC1.
What is the InChIKey of 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile?
The InChIKey is VFLQAGNDJSEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15-18(12-22)17-5-3-4-6-19(17)27(15)13-21(28)26-9-7-16(8-10-26)11-20-24-23-14-25(20)2/h3-6,14,16H,7-11,13H2,1-2H3.
What are the key properties of 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile?
2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]indole-3-carbonitrile is sourced from PubChem (CID 50983314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).