4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide

C23H23N5O2S — CID 136763320

About 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide

4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide (PubChem CID 136763320) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide
• PubChem CID: 136763320
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1cc2c(C)cccc2[nH]1)c1cc(=O)[nH]c(-c2cccnc2)n1
• InChI: InChI=1S/C23H23N5O2S/c1-14-5-3-7-17-16(14)11-20(25-17)23(30)27-18(8-10-31-2)19-12-21(29)28-22(26-19)15-6-4-9-24-13-15/h3-7,9,11-13,18,25H,8,10H2,1-2H3,(H,27,30)(H,26,28,29)/t18-/m0/s1
• InChIKey: PPLRJUJRCHLQPG-SFHVURJKSA-N
• XLogP: 3.85
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

The IUPAC name of 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide (CID 136763320) is 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide is CSCC[C@H](NC(=O)c1cc2c(C)cccc2[nH]1)c1cc(=O)[nH]c(-c2cccnc2)n1.

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

The InChIKey is PPLRJUJRCHLQPG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14-5-3-7-17-16(14)11-20(25-17)23(30)27-18(8-10-31-2)19-12-21(29)28-22(26-19)15-6-4-9-24-13-15/h3-7,9,11-13,18,25H,8,10H2,1-2H3,(H,27,30)(H,26,28,29)/t18-/m0/s1.

What are the key properties of 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide?

4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 136763320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).