2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide

C30H40N4O4S2 — CID 166177839

About 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide (PubChem CID 166177839) has the molecular formula C30H40N4O4S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide
• PubChem CID: 166177839
• Molecular Formula: C30H40N4O4S2
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.25
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide
• SMILES: CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(S(C)(=O)=O)C3)CC2)c2ccccc12
• InChI: InChI=1S/C30H40N4O4S2/c1-18-14-27(39-4)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)40(5,37)38/h6-9,14,19,21-23,25H,10-13,15-17H2,1-5H3,(H,31,36)/t19-,21?,22?,25?/m1/s1
• InChIKey: VUCBXAACNHKXFD-MLPHTRQZSA-N
• XLogP: 4.39
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide?

The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide (CID 166177839) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(S(C)(=O)=O)C3)CC2)c2ccccc12.

What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide?

The InChIKey is VUCBXAACNHKXFD-MLPHTRQZSA-N. The full InChI is InChI=1S/C30H40N4O4S2/c1-18-14-27(39-4)25(29(35)32-18)15-31-30(36)28-20(3)34(26-9-7-6-8-24(26)28)19(2)21-10-12-22(13-11-21)33-16-23(17-33)40(5,37)38/h6-9,14,19,21-23,25H,10-13,15-17H2,1-5H3,(H,31,36)/t19-,21?,22?,25?/m1/s1.

What are the key properties of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide?

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide has a molecular weight of 584.81 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(3-methylsulfonylazetidin-1-yl)cyclohexyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 166177839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).