1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C28H38N4O3S — CID 156540331

About 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156540331) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• PubChem CID: 156540331
• Molecular Formula: C28H38N4O3S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.27
• IUPAC Name: 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
• SMILES: CNc1ccc2c(c1)c(C(=O)NCc1c(SC)cc(C)[nH]c1=O)c(C)n2C(C)C1CCC(OC)CC1
• InChI: InChI=1S/C28H38N4O3S/c1-16-13-25(36-6)23(27(33)31-16)15-30-28(34)26-18(3)32(24-12-9-20(29-4)14-22(24)26)17(2)19-7-10-21(35-5)11-8-19/h9,12-14,17,19,21,29H,7-8,10-11,15H2,1-6H3,(H,30,34)(H,31,33)
• InChIKey: OFKRZMXJZHVDJI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The IUPAC name of 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156540331) is 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

What is the SMILES notation for 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The canonical SMILES for 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CNc1ccc2c(c1)c(C(=O)NCc1c(SC)cc(C)[nH]c1=O)c(C)n2C(C)C1CCC(OC)CC1.

What is the InChIKey of 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

The InChIKey is OFKRZMXJZHVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-16-13-25(36-6)23(27(33)31-16)15-30-28(34)26-18(3)32(24-12-9-20(29-4)14-22(24)26)17(2)19-7-10-21(35-5)11-8-19/h9,12-14,17,19,21,29H,7-8,10-11,15H2,1-6H3,(H,30,34)(H,31,33).

What are the key properties of 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?

1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156540331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).