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

C31H42N4O3S — CID 166666471

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide (PubChem CID 166666471) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide
• PubChem CID: 166666471
• Molecular Formula: C31H42N4O3S
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.30
• IUPAC Name: 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCC(NC3(C)CCOC3)CC2)c2ccccc12
• InChI: InChI=1S/C31H42N4O3S/c1-19-16-27(39-5)25(29(36)33-19)17-32-30(37)28-21(3)35(26-9-7-6-8-24(26)28)20(2)22-10-12-23(13-11-22)34-31(4)14-15-38-18-31/h6-9,16,20,22-23,34H,10-15,17-18H2,1-5H3,(H,32,37)(H,33,36)
• InChIKey: PMKVNINUWICVNH-UHFFFAOYSA-N
• XLogP: 5.49
• 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	550.77
LogP ≤ 5	5.49
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-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide?

The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide (CID 166666471) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]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-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCC(NC3(C)CCOC3)CC2)c2ccccc12.

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

The InChIKey is PMKVNINUWICVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-19-16-27(39-5)25(29(36)33-19)17-32-30(37)28-21(3)35(26-9-7-6-8-24(26)28)20(2)22-10-12-23(13-11-22)34-31(4)14-15-38-18-31/h6-9,16,20,22-23,34H,10-15,17-18H2,1-5H3,(H,32,37)(H,33,36).

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

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 5.49, 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-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide is sourced from PubChem (CID 166666471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).