3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide

C35H49N5O5S — CID 71067489

About 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide

3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide (PubChem CID 71067489) has the molecular formula C35H49N5O5S and a molecular weight of 651.87 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide
• PubChem CID: 71067489
• Molecular Formula: C35H49N5O5S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.35
• IUPAC Name: 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide
• SMILES: COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2CC(C)(C)C(=O)N2CCCNCC2)c(C)c1
• InChI: InChI=1S/C35H49N5O5S/c1-24-21-27(45-6)14-16-28(24)32-31(25-11-8-7-9-12-25)29-15-13-26(33(41)37-46(43,44)38(4)5)22-30(29)40(32)23-35(2,3)34(42)39-19-10-17-36-18-20-39/h13-16,21-22,25,36H,7-12,17-20,23H2,1-6H3,(H,37,41)
• InChIKey: YNDHBDQSDHIBTL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide?

The IUPAC name of 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide (CID 71067489) is 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide.

What is the SMILES notation for 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide?

The canonical SMILES for 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2CC(C)(C)C(=O)N2CCCNCC2)c(C)c1.

What is the InChIKey of 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide?

The InChIKey is YNDHBDQSDHIBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O5S/c1-24-21-27(45-6)14-16-28(24)32-31(25-11-8-7-9-12-25)29-15-13-26(33(41)37-46(43,44)38(4)5)22-30(29)40(32)23-35(2,3)34(42)39-19-10-17-36-18-20-39/h13-16,21-22,25,36H,7-12,17-20,23H2,1-6H3,(H,37,41).

What are the key properties of 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide?

3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide is sourced from PubChem (CID 71067489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).