13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H42N4O4S — CID 66675181

About 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 66675181) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 66675181
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: CN(CCCS(N)(=O)=O)CCN(C)C1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
• InChI: InChI=1S/C31H42N4O4S/c1-33(15-8-18-40(32,38)39)16-17-34(2)25-19-23-11-6-7-12-26(23)30-29(22-9-4-3-5-10-22)27-14-13-24(31(36)37)20-28(27)35(30)21-25/h6-7,11-14,20,22,25H,3-5,8-10,15-19,21H2,1-2H3,(H,36,37)(H2,32,38,39)
• InChIKey: HEZMIIWMYANLPP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 108.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 66675181) is 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CN(CCCS(N)(=O)=O)CCN(C)C1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.

What is the InChIKey of 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is HEZMIIWMYANLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-33(15-8-18-40(32,38)39)16-17-34(2)25-19-23-11-6-7-12-26(23)30-29(22-9-4-3-5-10-22)27-14-13-24(31(36)37)20-28(27)35(30)21-25/h6-7,11-14,20,22,25H,3-5,8-10,15-19,21H2,1-2H3,(H,36,37)(H2,32,38,39).

What are the key properties of 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 566.77 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 66675181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).