N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide

C32H42N4O3S — CID 166666495

About N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide

N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide (PubChem CID 166666495) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide
• PubChem CID: 166666495
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide
• SMILES: COC1CN(C2CCC(C(C)n3c(C)c(C(=O)NCc4c(SC5CC5)cc(C)[nH]c4=O)c4ccccc43)CC2)C1
• InChI: InChI=1S/C32H42N4O3S/c1-19-15-29(40-25-13-14-25)27(31(37)34-19)16-33-32(38)30-21(3)36(28-8-6-5-7-26(28)30)20(2)22-9-11-23(12-10-22)35-17-24(18-35)39-4/h5-8,15,20,22-25H,9-14,16-18H2,1-4H3,(H,33,38)(H,34,37)
• InChIKey: MGXJMVCQHXHVBI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide?

The IUPAC name of N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide (CID 166666495) is N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide?

The canonical SMILES for N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide is COC1CN(C2CCC(C(C)n3c(C)c(C(=O)NCc4c(SC5CC5)cc(C)[nH]c4=O)c4ccccc43)CC2)C1.

What is the InChIKey of N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide?

The InChIKey is MGXJMVCQHXHVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-19-15-29(40-25-13-14-25)27(31(37)34-19)16-33-32(38)30-21(3)36(28-8-6-5-7-26(28)30)20(2)22-9-11-23(12-10-22)35-17-24(18-35)39-4/h5-8,15,20,22-25H,9-14,16-18H2,1-4H3,(H,33,38)(H,34,37).

What are the key properties of N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide?

N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 166666495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).