6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole

C85H99BrF3N12O4+ — CID 159277772

About 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole

6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole (PubChem CID 159277772) has the molecular formula C85H99BrF3N12O4+ and a molecular weight of 1489.70 g/mol. Its IUPAC name is 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole
• PubChem CID: 159277772
• Molecular Formula: C85H99BrF3N12O4+
• Molecular Weight: 1489.70 g/mol
• Exact Mass: 1487.70
• IUPAC Name: 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole
• SMILES: CN1CCc2c(c3cc(CO)ccc3n2CC(O)c2ccncc2)C1.Cc1cc(Br)c2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CC[N+](C)(O)C1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)C(C)(C)CN(C)C1
• InChI: InChI=1S/C23H26F3N3.C21H24BrN3.C21H26N3O2.C20H23N3O2/c1-15-5-7-19-17(11-15)18-13-28(4)14-22(2,3)21(18)29(19)10-9-16-6-8-20(27-12-16)23(24,25)26;1-14-10-17-18-13-24(3)8-7-20(18)25(21(17)19(22)11-14)9-6-16-5-4-15(2)23-12-16;1-15-4-5-19-17(12-15)18-13-24(3,26)11-8-20(18)23(19)14-21(2,25)16-6-9-22-10-7-16;1-22-9-6-19-17(11-22)16-10-14(13-24)2-3-18(16)23(19)12-20(25)15-4-7-21-8-5-15/h5-8,11-12H,9-10,13-14H2,1-4H3;4-5,10-12H,6-9,13H2,1-3H3;4-7,9-10,12,25-26H,8,11,13-14H2,1-3H3;2-5,7-8,10,20,24-25H,6,9,11-13H2,1H3/q;;+1
• InChIKey: KYNJMBGGCDCQNU-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 161.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.70
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole?

The IUPAC name of 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole (CID 159277772) is 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole.

What is the SMILES notation for 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole?

The canonical SMILES for 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole is CN1CCc2c(c3cc(CO)ccc3n2CC(O)c2ccncc2)C1.Cc1cc(Br)c2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CC[N+](C)(O)C1.Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)nc2)C(C)(C)CN(C)C1.

What is the InChIKey of 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole?

The InChIKey is KYNJMBGGCDCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3.C21H24BrN3.C21H26N3O2.C20H23N3O2/c1-15-5-7-19-17(11-15)18-13-28(4)14-22(2,3)21(18)29(19)10-9-16-6-8-20(27-12-16)23(24,25)26;1-14-10-17-18-13-24(3)8-7-20(18)25(21(17)19(22)11-14)9-6-16-5-4-15(2)23-12-16;1-15-4-5-19-17(12-15)18-13-24(3,26)11-8-20(18)23(19)14-21(2,25)16-6-9-22-10-7-16;1-22-9-6-19-17(11-22)16-10-14(13-24)2-3-18(16)23(19)12-20(25)15-4-7-21-8-5-15/h5-8,11-12H,9-10,13-14H2,1-4H3;4-5,10-12H,6-9,13H2,1-3H3;4-7,9-10,12,25-26H,8,11,13-14H2,1-3H3;2-5,7-8,10,20,24-25H,6,9,11-13H2,1H3/q;;+1;.

What are the key properties of 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole?

6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole has a molecular weight of 1489.70 g/mol, XLogP of 15.37, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-4-ylpropan-2-ol;2-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-1-pyridin-4-ylethanol;2,4,4,8-tetramethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-1,3-dihydropyrido[4,3-b]indole is sourced from PubChem (CID 159277772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).