2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol

C81H95F3N13O6+ — CID 161299852

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

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 161299852) has the molecular formula C81H95F3N13O6+ and a molecular weight of 1403.73 g/mol. Its IUPAC name is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

• Compound Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol
• PubChem CID: 161299852
• Molecular Formula: C81H95F3N13O6+
• Molecular Weight: 1403.73 g/mol
• Exact Mass: 1402.75
• IUPAC Name: 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol
• SMILES: CC(O)(Cn1c2c(c3cc(CO)ccc31)CCCC2)c1cccnc1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC[N+](C)(O)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cn[nH]c2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1
• InChI: InChI=1S/C21H23F3N4O.C21H26N3O2.C21H24N2O2.C18H22N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24;1-15-6-7-19-17(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(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;1-12-3-4-16-14(7-12)15-10-21(2)6-5-17(15)22(16)11-18(23)13-8-19-20-9-13/h4-5,8-10,29H,6-7,11-12H2,1-3H3;4-7,9,11-12,25-26H,8,10,13-14H2,1-3H3;4-5,8-12,24-25H,2-3,6-7,13-14H2,1H3;3-4,7-9,18,23H,5-6,10-11H2,1-2H3,(H,19,20)/q;+1
• InChIKey: VHLPQVBMGWDTBM-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 227.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.73
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	7
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 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol?

The IUPAC name of 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol (CID 161299852) is 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol.

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

The canonical SMILES for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol is CC(O)(Cn1c2c(c3cc(CO)ccc31)CCCC2)c1cccnc1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CC[N+](C)(O)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cn[nH]c2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CC(C)(O)c2ccc(C(F)(F)F)nc2)CCN(C)C1.

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

The InChIKey is VHLPQVBMGWDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O.C21H26N3O2.C21H24N2O2.C18H22N4O/c1-13-8-15-16-11-27(3)7-6-17(16)28(19(15)26-9-13)12-20(2,29)14-4-5-18(25-10-14)21(22,23)24;1-15-6-7-19-17(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(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;1-12-3-4-16-14(7-12)15-10-21(2)6-5-17(15)22(16)11-18(23)13-8-19-20-9-13/h4-5,8-10,29H,6-7,11-12H2,1-3H3;4-7,9,11-12,25-26H,8,10,13-14H2,1-3H3;4-5,8-12,24-25H,2-3,6-7,13-14H2,1H3;3-4,7-9,18,23H,5-6,10-11H2,1-2H3,(H,19,20)/q;+1;;.

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

2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol has a molecular weight of 1403.73 g/mol, XLogP of 12.51, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(1H-pyrazol-4-yl)ethanol;1-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;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-[6-(hydroxymethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 161299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).