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

C25H31N3O3S — CID 166177687

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide (PubChem CID 166177687) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-(oxan-4-yl)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-(oxan-4-yl)ethyl]indole-3-carboxamide
• PubChem CID: 166177687
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
• SMILES: CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
• InChI: InChI=1S/C25H31N3O3S/c1-15-13-22(32-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-31-12-10-18/h5-8,13,16,18,20H,9-12,14H2,1-4H3,(H,26,30)/t16-,20?/m1/s1
• InChIKey: QDJTYTWMBXZYDW-QRIPLOBPSA-N
• XLogP: 4.53
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(oxan-4-yl)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-(oxan-4-yl)ethyl]indole-3-carboxamide (CID 166177687) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)ethyl]indole-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12.

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

The InChIKey is QDJTYTWMBXZYDW-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-15-13-22(32-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-31-12-10-18/h5-8,13,16,18,20H,9-12,14H2,1-4H3,(H,26,30)/t16-,20?/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-(oxan-4-yl)ethyl]indole-3-carboxamide?

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(oxan-4-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 166177687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).