2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide

C31H40N4O3S — CID 156561797

About 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide (PubChem CID 156561797) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide
• PubChem CID: 156561797
• Molecular Formula: C31H40N4O3S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3COC3)C3(CC3)C2)c2ccccc12
• InChI: InChI=1S/C31H40N4O3S/c1-18-13-26(39-4)24(29(36)33-18)15-32-30(37)28-20(3)35(25-8-6-5-7-23(25)28)19(2)21-9-10-27(31(14-21)11-12-31)34-22-16-38-17-22/h5-8,13,19,21-22,27,34H,9-12,14-17H2,1-4H3,(H,32,37)(H,33,36)/t19-,21?,27?/m1/s1
• InChIKey: AKJKVXVFFBLWOL-YYIDUCOTSA-N
• XLogP: 5.10
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide (CID 156561797) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3COC3)C3(CC3)C2)c2ccccc12.

What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide?

The InChIKey is AKJKVXVFFBLWOL-YYIDUCOTSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-18-13-26(39-4)24(29(36)33-18)15-32-30(37)28-20(3)35(25-8-6-5-7-23(25)28)19(2)21-9-10-27(31(14-21)11-12-31)34-22-16-38-17-22/h5-8,13,19,21-22,27,34H,9-12,14-17H2,1-4H3,(H,32,37)(H,33,36)/t19-,21?,27?/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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide?

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide has a molecular weight of 548.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 156561797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).