N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide

C25H31ClN4O3S — CID 144791405

About N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide

N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 144791405) has the molecular formula C25H31ClN4O3S and a molecular weight of 503.07 g/mol. Its IUPAC name is N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide
• PubChem CID: 144791405
• Molecular Formula: C25H31ClN4O3S
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide
• SMILES: CCS(=O)N1CCC(Cn2c(C)c(C(=O)NCc3c(Cl)cc(C)[nH]c3=O)c3ccccc32)CC1
• InChI: InChI=1S/C25H31ClN4O3S/c1-4-34(33)29-11-9-18(10-12-29)15-30-17(3)23(19-7-5-6-8-22(19)30)25(32)27-14-20-21(26)13-16(2)28-24(20)31/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: BJLFKZFLYVCZKG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 87.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?

The IUPAC name of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide (CID 144791405) is N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?

The canonical SMILES for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide is CCS(=O)N1CCC(Cn2c(C)c(C(=O)NCc3c(Cl)cc(C)[nH]c3=O)c3ccccc32)CC1.

What is the InChIKey of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?

The InChIKey is BJLFKZFLYVCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S/c1-4-34(33)29-11-9-18(10-12-29)15-30-17(3)23(19-7-5-6-8-22(19)30)25(32)27-14-20-21(26)13-16(2)28-24(20)31/h5-8,13,18H,4,9-12,14-15H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide?

N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 503.07 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1-ethylsulfinylpiperidin-4-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 144791405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).