8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C69H81F5N10O2 — CID 167640305

About 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 167640305) has the molecular formula C69H81F5N10O2 and a molecular weight of 1177.46 g/mol. Its IUPAC name is 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

• Compound Name: 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
• PubChem CID: 167640305
• Molecular Formula: C69H81F5N10O2
• Molecular Weight: 1177.46 g/mol
• Exact Mass: 1176.65
• IUPAC Name: 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
• SMILES: CN(C)C1Cc2[nH]c3ccccc3c2C1.CN1CCc2[nH]c3cc(F)c(F)cc3c2CC1.CN1CCc2c([nH]c3cc4c(cc23)OCO4)C1.Cc1cc(C(F)(F)F)c2c3c([nH]c2c1)CCN(C)CC3.Cc1cc2[nH]c3c(c2cc1C)CCN(C)CC3
• InChI: InChI=1S/C15H17F3N2.C15H20N2.C13H14F2N2.C13H14N2O2.C13H16N2/c1-9-7-11(15(16,17)18)14-10-3-5-20(2)6-4-12(10)19-13(14)8-9;1-10-8-13-12-4-6-17(3)7-5-14(12)16-15(13)9-11(10)2;1-17-4-2-8-9-6-10(14)11(15)7-13(9)16-12(8)3-5-17;1-15-3-2-8-9-4-12-13(17-7-16-12)5-10(9)14-11(8)6-15;1-15(2)9-7-11-10-5-3-4-6-12(10)14-13(11)8-9/h7-8,19H,3-6H2,1-2H3;8-9,16H,4-7H2,1-3H3;6-7,16H,2-5H2,1H3;4-5,14H,2-3,6-7H2,1H3;3-6,9,14H,7-8H2,1-2H3
• InChIKey: PBOOFMHAGZILCE-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 113.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.46
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The IUPAC name of 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 167640305) is 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

What is the SMILES notation for 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The canonical SMILES for 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is CN(C)C1Cc2[nH]c3ccccc3c2C1.CN1CCc2[nH]c3cc(F)c(F)cc3c2CC1.CN1CCc2c([nH]c3cc4c(cc23)OCO4)C1.Cc1cc(C(F)(F)F)c2c3c([nH]c2c1)CCN(C)CC3.Cc1cc2[nH]c3c(c2cc1C)CCN(C)CC3.

What is the InChIKey of 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The InChIKey is PBOOFMHAGZILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2.C15H20N2.C13H14F2N2.C13H14N2O2.C13H16N2/c1-9-7-11(15(16,17)18)14-10-3-5-20(2)6-4-12(10)19-13(14)8-9;1-10-8-13-12-4-6-17(3)7-5-14(12)16-15(13)9-11(10)2;1-17-4-2-8-9-6-10(14)11(15)7-13(9)16-12(8)3-5-17;1-15-3-2-8-9-4-12-13(17-7-16-12)5-10(9)14-11(8)6-15;1-15(2)9-7-11-10-5-3-4-6-12(10)14-13(11)8-9/h7-8,19H,3-6H2,1-2H3;8-9,16H,4-7H2,1-3H3;6-7,16H,2-5H2,1H3;4-5,14H,2-3,6-7H2,1H3;3-6,9,14H,7-8H2,1-2H3.

What are the key properties of 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 1177.46 g/mol, XLogP of 12.90, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;N,N-dimethyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-amine;3,8-dimethyl-10-(trifluoromethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),9,11(15)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 167640305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).