N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C35H36N2O5S — CID 157072330

About N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 157072330) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 157072330
• Molecular Formula: C35H36N2O5S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.23
• IUPAC Name: N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCC(C(=O)c4cc5ccccc5[nH]4)C3)cc12
• InChI: InChI=1S/C35H36N2O5S/c1-5-31(38)33-27-19-26(23-10-8-11-25(17-23)34(39)29-18-24-9-6-7-12-28(24)36-29)30(37(3)43(4,40)41)20-32(27)42-35(33)22-15-13-21(2)14-16-22/h6-7,9,12-16,18-20,23,25,36H,5,8,10-11,17H2,1-4H3/t23-,25?/m1/s1
• InChIKey: LJRGIJCDOUREFY-XQZUBTRRSA-N
• XLogP: 8.03
• TPSA: 100.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 157072330) is N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCC(C(=O)c4cc5ccccc5[nH]4)C3)cc12.

What is the InChIKey of N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is LJRGIJCDOUREFY-XQZUBTRRSA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-5-31(38)33-27-19-26(23-10-8-11-25(17-23)34(39)29-18-24-9-6-7-12-28(24)36-29)30(37(3)43(4,40)41)20-32(27)42-35(33)22-15-13-21(2)14-16-22/h6-7,9,12-16,18-20,23,25,36H,5,8,10-11,17H2,1-4H3/t23-,25?/m1/s1.

What are the key properties of N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 596.75 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157072330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).