13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C35H45N5O5S — CID 71086097

About 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 71086097) has the molecular formula C35H45N5O5S and a molecular weight of 647.84 g/mol. Its IUPAC name is 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• PubChem CID: 71086097
• Molecular Formula: C35H45N5O5S
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.31
• IUPAC Name: 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
• SMILES: CCN(C)CC1CCCN1C(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)NC)cc3n2C1
• InChI: InChI=1S/C35H45N5O5S/c1-5-38(3)22-27-12-9-17-39(27)35(42)26-18-25-19-28(45-4)14-16-29(25)33-32(23-10-7-6-8-11-23)30-15-13-24(20-31(30)40(33)21-26)34(41)37-46(43,44)36-2/h13-16,18-20,23,27,36H,5-12,17,21-22H2,1-4H3,(H,37,41)
• InChIKey: FJTZEQLTYVYSAS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The IUPAC name of 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 71086097) is 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

What is the SMILES notation for 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The canonical SMILES for 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is CCN(C)CC1CCCN1C(=O)C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)NC)cc3n2C1.

What is the InChIKey of 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

The InChIKey is FJTZEQLTYVYSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5S/c1-5-38(3)22-27-12-9-17-39(27)35(42)26-18-25-19-28(45-4)14-16-29(25)33-32(23-10-7-6-8-11-23)30-15-13-24(20-31(30)40(33)21-26)34(41)37-46(43,44)36-2/h13-16,18-20,23,27,36H,5-12,17,21-22H2,1-4H3,(H,37,41).

What are the key properties of 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?

13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 647.84 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[2-[[ethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-3-methoxy-N-(methylsulfamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 71086097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).