1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C82H94F3N12O6+ — CID 158385621

About 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 158385621) has the molecular formula C82H94F3N12O6+ and a molecular weight of 1400.73 g/mol. Its IUPAC name is 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

• Compound Name: 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• PubChem CID: 158385621
• Molecular Formula: C82H94F3N12O6+
• Molecular Weight: 1400.73 g/mol
• Exact Mass: 1399.74
• IUPAC Name: 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
• SMILES: CC(O)(Cn1c2c(c3cc(CO)ccc31)CCCC2)c1cccnc1.CN1CCc2c(c3cc(CO)ccc3n2CC(C)(O)c2cccnc2)C1.CN1CCc2c(c3cccnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC[N+](C)(O)C1
• InChI: InChI=1S/C21H26N3O2.C21H25N3O2.C21H24N2O2.C19H19F3N4/c1-15-6-7-19-17(11-15)18-13-24(3,26)10-8-20(18)23(19)14-21(2,25)16-5-4-9-22-12-16;1-21(26,16-4-3-8-22-11-16)14-24-19-6-5-15(13-25)10-17(19)18-12-23(2)9-7-20(18)24;1-21(25,16-5-4-10-22-12-16)14-23-19-7-3-2-6-17(19)18-11-15(13-24)8-9-20(18)23;1-25-9-7-16-15(12-25)14-3-2-8-23-18(14)26(16)10-6-13-4-5-17(24-11-13)19(20,21)22/h4-7,9,11-12,25-26H,8,10,13-14H2,1-3H3;3-6,8,10-11,25-26H,7,9,12-14H2,1-2H3;4-5,8-12,24-25H,2-3,6-7,13-14H2,1H3;2-5,8,11H,6-7,9-10,12H2,1H3/q+1
• InChIKey: GWIHRVKPYPOWKT-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 212.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.73
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The IUPAC name of 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 158385621) is 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

What is the SMILES notation for 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The canonical SMILES for 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CC(O)(Cn1c2c(c3cc(CO)ccc31)CCCC2)c1cccnc1.CN1CCc2c(c3cc(CO)ccc3n2CC(C)(O)c2cccnc2)C1.CN1CCc2c(c3cccnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC[N+](C)(O)C1.

What is the InChIKey of 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

The InChIKey is GWIHRVKPYPOWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O2.C21H25N3O2.C21H24N2O2.C19H19F3N4/c1-15-6-7-19-17(11-15)18-13-24(3,26)10-8-20(18)23(19)14-21(2,25)16-5-4-9-22-12-16;1-21(26,16-4-3-8-22-11-16)14-24-19-6-5-15(13-25)10-17(19)18-12-23(2)9-7-20(18)24;1-21(25,16-5-4-10-22-12-16)14-23-19-7-3-2-6-17(19)18-11-15(13-24)8-9-20(18)23;1-25-9-7-16-15(12-25)14-3-2-8-23-18(14)26(16)10-6-13-4-5-17(24-11-13)19(20,21)22/h4-7,9,11-12,25-26H,8,10,13-14H2,1-3H3;3-6,8,10-11,25-26H,7,9,12-14H2,1-2H3;4-5,8-12,24-25H,2-3,6-7,13-14H2,1H3;2-5,8,11H,6-7,9-10,12H2,1H3/q+1;;;.

What are the key properties of 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 1400.73 g/mol, XLogP of 12.56, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)-2-pyridin-3-ylpropan-2-ol;1-[8-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;1-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 158385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).