bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

C164H176N10O25S — CID 157146351

About bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate

bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (PubChem CID 157146351) has the molecular formula C164H176N10O25S and a molecular weight of 2719.32 g/mol. Its IUPAC name is bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

Molecular Properties

• Compound Name: bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• PubChem CID: 157146351
• Molecular Formula: C164H176N10O25S
• Molecular Weight: 2719.32 g/mol
• Exact Mass: 2717.25
• IUPAC Name: bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
• SMILES: CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3
• InChI: InChI=1S/C40H43N3O6.C26H31N3O5S.C25H27NO4.C25H25NO2.2C24H25NO4/c1-49-34(45)20-15-25-13-17-28(18-14-25)41-39(48)40(21-7-8-22-40)42-38(47)27-16-19-31-32(23-27)43-24-33(44)37(46)30-12-6-5-11-29(30)36(43)35(31)26-9-3-2-4-10-26;1-28(2)35(33,34)27-26(32)17-12-13-20-21(14-17)29-15-22(30)25(31)19-11-7-6-10-18(19)24(29)23(20)16-8-4-3-5-9-16;1-30-25(29)16-11-12-19-20(13-16)26-14-21(27)24(28)18-10-6-5-9-17(18)23(26)22(19)15-7-3-2-4-8-15;1-28-25(27)19-13-14-21-22(16-19)26-15-7-11-17-8-5-6-12-20(17)24(26)23(21)18-9-3-2-4-10-18;2*26-20-13-25-19-12-15(24(28)29)10-11-18(19)21(14-6-2-1-3-7-14)22(25)16-8-4-5-9-17(16)23(20)27/h5-6,11-20,23,26,33,37,44,46H,2-4,7-10,21-22,24H2,1H3,(H,41,48)(H,42,47);6-7,10-14,16,22,25,30-31H,3-5,8-9,15H2,1-2H3,(H,27,32);5-6,9-13,15,21,24,27-28H,2-4,7-8,14H2,1H3;5-8,11-14,16,18H,2-4,9-10,15H2,1H3;2*4-5,8-12,14,20,23,26-27H,1-3,6-7,13H2,(H,28,29)/b20-15+;;;;;/t33-,37+;22-,25+;21-,24+;;2*20-,23+/m111.11/s1
• InChIKey: AKTAJVNAOSPSLV-VGWJZERFSA-N
• XLogP: 29.58
• TPSA: 510.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2719.32
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The IUPAC name of bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate (CID 157146351) is bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate.

What is the SMILES notation for bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The canonical SMILES for bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC=Cc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](O)[C@@H](O)c1ccccc1-3.

What is the InChIKey of bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

The InChIKey is AKTAJVNAOSPSLV-VGWJZERFSA-N. The full InChI is InChI=1S/C40H43N3O6.C26H31N3O5S.C25H27NO4.C25H25NO2.2C24H25NO4/c1-49-34(45)20-15-25-13-17-28(18-14-25)41-39(48)40(21-7-8-22-40)42-38(47)27-16-19-31-32(23-27)43-24-33(44)37(46)30-12-6-5-11-29(30)36(43)35(31)26-9-3-2-4-10-26;1-28(2)35(33,34)27-26(32)17-12-13-20-21(14-17)29-15-22(30)25(31)19-11-7-6-10-18(19)24(29)23(20)16-8-4-3-5-9-16;1-30-25(29)16-11-12-19-20(13-16)26-14-21(27)24(28)18-10-6-5-9-17(18)23(26)22(19)15-7-3-2-4-8-15;1-28-25(27)19-13-14-21-22(16-19)26-15-7-11-17-8-5-6-12-20(17)24(26)23(21)18-9-3-2-4-10-18;2*26-20-13-25-19-12-15(24(28)29)10-11-18(19)21(14-6-2-1-3-7-14)22(25)16-8-4-5-9-17(16)23(20)27/h5-6,11-20,23,26,33,37,44,46H,2-4,7-10,21-22,24H2,1H3,(H,41,48)(H,42,47);6-7,10-14,16,22,25,30-31H,3-5,8-9,15H2,1-2H3,(H,27,32);5-6,9-13,15,21,24,27-28H,2-4,7-8,14H2,1H3;5-8,11-14,16,18H,2-4,9-10,15H2,1H3;2*4-5,8-12,14,20,23,26-27H,1-3,6-7,13H2,(H,28,29)/b20-15+;;;;;/t33-,37+;22-,25+;21-,24+;;2*20-,23+/m111.11/s1.

What are the key properties of bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate?

bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate has a molecular weight of 2719.32 g/mol, XLogP of 29.58, 19 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid);(5S,6R)-13-cyclohexyl-N-(dimethylsulfamoyl)-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;methyl (E)-3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate;methyl (5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate is sourced from PubChem (CID 157146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).