9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C125H154BrF3N18O3 — CID 167590632

About 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 167590632) has the molecular formula C125H154BrF3N18O3 and a molecular weight of 2093.63 g/mol. Its IUPAC name is 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

• Compound Name: 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
• PubChem CID: 167590632
• Molecular Formula: C125H154BrF3N18O3
• Molecular Weight: 2093.63 g/mol
• Exact Mass: 2091.16
• IUPAC Name: 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
• SMILES: CN1CCc2[nH]c3cc(F)c(F)cc3c2CC1.CN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2[nH]c3ccc(Br)cc3c2CC1.CN1CCc2[nH]c3ccc(F)cc3c2CC1.COc1cc(C)cc2[nH]c3c(c12)CCN(C)CC3.Cc1cc2[nH]c3c(c2cc1C)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3
• InChI: InChI=1S/C15H20N2O.C15H20N2.C14H16N2O2.3C14H18N2.C13H15BrN2.C13H14F2N2.C13H15FN2/c1-10-8-13-15(14(9-10)18-3)11-4-6-17(2)7-5-12(11)16-13;1-10-8-13-12-4-6-17(3)7-5-14(12)16-15(13)9-11(10)2;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;3*1-10-3-4-11-12-5-7-16(2)8-6-13(12)15-14(11)9-10;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16;1-17-4-2-8-9-6-10(14)11(15)7-13(9)16-12(8)3-5-17;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16/h8-9,16H,4-7H2,1-3H3;8-9,16H,4-7H2,1-3H3;6-7,15H,2-5,8H2,1H3;3*3-4,9,15H,5-8H2,1-2H3;2-3,8,15H,4-7H2,1H3;6-7,16H,2-5H2,1H3;2-3,8,15H,4-7H2,1H3
• InChIKey: IJRUVFXVOLNNPK-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 198.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.63
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The IUPAC name of 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 167590632) is 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

What is the SMILES notation for 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The canonical SMILES for 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is CN1CCc2[nH]c3cc(F)c(F)cc3c2CC1.CN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2[nH]c3ccc(Br)cc3c2CC1.CN1CCc2[nH]c3ccc(F)cc3c2CC1.COc1cc(C)cc2[nH]c3c(c12)CCN(C)CC3.Cc1cc2[nH]c3c(c2cc1C)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.

What is the InChIKey of 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

The InChIKey is IJRUVFXVOLNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C15H20N2.C14H16N2O2.3C14H18N2.C13H15BrN2.C13H14F2N2.C13H15FN2/c1-10-8-13-15(14(9-10)18-3)11-4-6-17(2)7-5-12(11)16-13;1-10-8-13-12-4-6-17(3)7-5-14(12)16-15(13)9-11(10)2;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;3*1-10-3-4-11-12-5-7-16(2)8-6-13(12)15-14(11)9-10;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16;1-17-4-2-8-9-6-10(14)11(15)7-13(9)16-12(8)3-5-17;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16/h8-9,16H,4-7H2,1-3H3;8-9,16H,4-7H2,1-3H3;6-7,15H,2-5,8H2,1H3;3*3-4,9,15H,5-8H2,1-2H3;2-3,8,15H,4-7H2,1H3;6-7,16H,2-5H2,1H3;2-3,8,15H,4-7H2,1H3.

What are the key properties of 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?

9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 2093.63 g/mol, XLogP of 22.55, 1 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-3-methyl-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;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene;3,8,9-trimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 167590632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).