N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide

C27H36N4O4S — CID 122186512

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide (PubChem CID 122186512) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide
• PubChem CID: 122186512
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide
• SMILES: CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1
• InChI: InChI=1S/C27H36N4O4S/c1-6-36(34,35)30-13-11-21(12-14-30)19(4)31-20(5)25(22-9-7-8-10-24(22)31)27(33)28-16-23-17(2)15-18(3)29-26(23)32/h7-10,15,19,21H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t19-/m1/s1
• InChIKey: IOGHJBSCCRITPR-LJQANCHMSA-N
• XLogP: 3.81
• TPSA: 104.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide (CID 122186512) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide is CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide?

The InChIKey is IOGHJBSCCRITPR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-6-36(34,35)30-13-11-21(12-14-30)19(4)31-20(5)25(22-9-7-8-10-24(22)31)27(33)28-16-23-17(2)15-18(3)29-26(23)32/h7-10,15,19,21H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t19-/m1/s1.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 122186512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).