tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile

C93H122N12O6 — CID 158212992

About tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile

tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile (PubChem CID 158212992) has the molecular formula C93H122N12O6 and a molecular weight of 1504.08 g/mol. Its IUPAC name is tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile.

Molecular Properties

• Compound Name: tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile
• PubChem CID: 158212992
• Molecular Formula: C93H122N12O6
• Molecular Weight: 1504.08 g/mol
• Exact Mass: 1502.96
• IUPAC Name: tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile
• SMILES: Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccc(C)nc1.Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccccn1.Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccncc1.Cc1ccc2c(c1)c1c(n2CCC#N)CCCN(C)C1
• InChI: InChI=1S/C26H35N3O2.2C25H33N3O2.C17H21N3/c1-18-8-11-24-21(15-18)22-17-28(25(30)31-26(3,4)5)13-6-7-23(22)29(24)14-12-20-10-9-19(2)27-16-20;1-18-7-8-23-20(16-18)21-17-27(24(29)30-25(2,3)4)14-5-6-22(21)28(23)15-11-19-9-12-26-13-10-19;1-18-10-11-23-20(16-18)21-17-27(24(29)30-25(2,3)4)14-7-9-22(21)28(23)15-12-19-8-5-6-13-26-19;1-13-6-7-17-14(11-13)15-12-19(2)9-3-5-16(15)20(17)10-4-8-18/h8-11,15-16,22-23H,6-7,12-14,17H2,1-5H3;7-10,12-13,16,21-22H,5-6,11,14-15,17H2,1-4H3;5-6,8,10-11,13,16,21-22H,7,9,12,14-15,17H2,1-4H3;6-7,11H,3-5,9-10,12H2,1-2H3/t22-,23-;2*21-,22-;/m000./s1
• InChIKey: GCHMQGQEAVKMGY-RHTTYMGBSA-N
• XLogP: 18.36
• TPSA: 168.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.08
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile?

The IUPAC name of tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile (CID 158212992) is tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile.

What is the SMILES notation for tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile?

The canonical SMILES for tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile is Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccc(C)nc1.Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccccn1.Cc1ccc2c(c1)[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N2CCc1ccncc1.Cc1ccc2c(c1)c1c(n2CCC#N)CCCN(C)C1.

What is the InChIKey of tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile?

The InChIKey is GCHMQGQEAVKMGY-RHTTYMGBSA-N. The full InChI is InChI=1S/C26H35N3O2.2C25H33N3O2.C17H21N3/c1-18-8-11-24-21(15-18)22-17-28(25(30)31-26(3,4)5)13-6-7-23(22)29(24)14-12-20-10-9-19(2)27-16-20;1-18-7-8-23-20(16-18)21-17-27(24(29)30-25(2,3)4)14-5-6-22(21)28(23)15-11-19-9-12-26-13-10-19;1-18-10-11-23-20(16-18)21-17-27(24(29)30-25(2,3)4)14-7-9-22(21)28(23)15-12-19-8-5-6-13-26-19;1-13-6-7-17-14(11-13)15-12-19(2)9-3-5-16(15)20(17)10-4-8-18/h8-11,15-16,22-23H,6-7,12-14,17H2,1-5H3;7-10,12-13,16,21-22H,5-6,11,14-15,17H2,1-4H3;5-6,8,10-11,13,16,21-22H,7,9,12,14-15,17H2,1-4H3;6-7,11H,3-5,9-10,12H2,1-2H3/t22-,23-;2*21-,22-;/m000./s1.

What are the key properties of tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile?

tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile has a molecular weight of 1504.08 g/mol, XLogP of 18.36, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5aS,10bR)-9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;tert-butyl (5aS,10bR)-9-methyl-6-(2-pyridin-4-ylethyl)-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole-2-carboxylate;3-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)propanenitrile is sourced from PubChem (CID 158212992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).