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

C29H36N4O4S — CID 156561785

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide (PubChem CID 156561785) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide
• PubChem CID: 156561785
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(=NOC3COC3)CC2)c2ccccc12
• InChI: InChI=1S/C29H36N4O4S/c1-17-13-26(38-4)24(28(34)31-17)14-30-29(35)27-19(3)33(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)32-37-22-15-36-16-22/h5-8,13,18,20,22H,9-12,14-16H2,1-4H3,(H,30,35)(H,31,34)/b32-21-/t18-,20?/m1/s1
• InChIKey: SWXLSXAQVNFWJI-VIMNENTLSA-N
• XLogP: 5.12
• TPSA: 97.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide (CID 156561785) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide.

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

The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(=NOC3COC3)CC2)c2ccccc12.

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

The InChIKey is SWXLSXAQVNFWJI-VIMNENTLSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-17-13-26(38-4)24(28(34)31-17)14-30-29(35)27-19(3)33(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)32-37-22-15-36-16-22/h5-8,13,18,20,22H,9-12,14-16H2,1-4H3,(H,30,35)(H,31,34)/b32-21-/t18-,20?/m1/s1.

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 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-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-(oxetan-3-yloxyimino)cyclohexyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 156561785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).