6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C29H33N5O5S — CID 71206736

About 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71206736) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 71206736
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CNS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)NC(C)=O)=Cc1ccccc1-3
• InChI: InChI=1S/C29H33N5O5S/c1-18(35)31-33(3)29(37)22-15-20-11-7-8-12-23(20)27-26(19-9-5-4-6-10-19)24-14-13-21(16-25(24)34(27)17-22)28(36)32-40(38,39)30-2/h7-8,11-16,19,30H,4-6,9-10,17H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: GETUHSQNMGGZDB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 129.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 71206736) is 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CNS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)NC(C)=O)=Cc1ccccc1-3.

What is the InChIKey of 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is GETUHSQNMGGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-18(35)31-33(3)29(37)22-15-20-11-7-8-12-23(20)27-26(19-9-5-4-6-10-19)24-14-13-21(16-25(24)34(27)17-22)28(36)32-40(38,39)30-2/h7-8,11-16,19,30H,4-6,9-10,17H2,1-3H3,(H,31,35)(H,32,36).

What are the key properties of 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71206736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).