tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

C72H93F3N8O16S2 — CID 157365793

About tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 157365793) has the molecular formula C72H93F3N8O16S2 and a molecular weight of 1447.70 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 157365793
• Molecular Formula: C72H93F3N8O16S2
• Molecular Weight: 1447.70 g/mol
• Exact Mass: 1446.61
• IUPAC Name: tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H50N4O7S.C33H42N4O7S.C2HF3O2/c1-24-30-22-27(46-7)14-16-28(30)34-33(25-11-9-8-10-12-25)29-15-13-26(36(43)48-37(2,3)4)21-32(29)41(34)23-31(24)35(42)39(5)17-19-47-20-18-40(6)49(38,44)45;1-21-27-19-24(43-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(33(39)40)18-29(26)37(31)20-28(21)32(38)35(2)14-16-44-17-15-36(3)45(34,41)42;3-2(4,5)1(6)7/h13-16,21-22,25H,8-12,17-20,23H2,1-7H3,(H2,38,44,45);10-13,18-19,22H,5-9,14-17,20H2,1-4H3,(H,39,40)(H2,34,41,42);(H,6,7)
• InChIKey: YBKLFNXIGIUXBC-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 315.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.70
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (CID 157365793) is tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YBKLFNXIGIUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O7S.C33H42N4O7S.C2HF3O2/c1-24-30-22-27(46-7)14-16-28(30)34-33(25-11-9-8-10-12-25)29-15-13-26(36(43)48-37(2,3)4)21-32(29)41(34)23-31(24)35(42)39(5)17-19-47-20-18-40(6)49(38,44)45;1-21-27-19-24(43-4)11-13-25(27)31-30(22-8-6-5-7-9-22)26-12-10-23(33(39)40)18-29(26)37(31)20-28(21)32(38)35(2)14-16-44-17-15-36(3)45(34,41)42;3-2(4,5)1(6)7/h13-16,21-22,25H,8-12,17-20,23H2,1-7H3,(H2,38,44,45);10-13,18-19,22H,5-9,14-17,20H2,1-4H3,(H,39,40)(H2,34,41,42);(H,6,7).

What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?

tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1447.70 g/mol, XLogP of 10.81, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157365793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).