13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide

C31H38N4O6S — CID 58677000

About 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide

13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide (PubChem CID 58677000) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
• PubChem CID: 58677000
• Molecular Formula: C31H38N4O6S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.25
• IUPAC Name: 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
• SMILES: COc1ccc2c(c1)C=C(C(=O)N(C)CCO)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C31H38N4O6S/c1-33(2)42(39,40)32-30(37)21-10-12-26-27(18-21)35-19-23(31(38)34(3)14-15-36)16-22-17-24(41-4)11-13-25(22)29(35)28(26)20-8-6-5-7-9-20/h10-13,16-18,20,36H,5-9,14-15,19H2,1-4H3,(H,32,37)
• InChIKey: CWSHNPULXQOGNS-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The IUPAC name of 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide (CID 58677000) is 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide.

What is the SMILES notation for 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The canonical SMILES for 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide is COc1ccc2c(c1)C=C(C(=O)N(C)CCO)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

The InChIKey is CWSHNPULXQOGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-33(2)42(39,40)32-30(37)21-10-12-26-27(18-21)35-19-23(31(38)34(3)14-15-36)16-22-17-24(41-4)11-13-25(22)29(35)28(26)20-8-6-5-7-9-20/h10-13,16-18,20,36H,5-9,14-15,19H2,1-4H3,(H,32,37).

What are the key properties of 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide?

13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide has a molecular weight of 594.73 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide is sourced from PubChem (CID 58677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).