3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C₈₄H₉₁ClF₈N₁₂O₃ — CID 158879846

About 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 158879846) has the molecular formula C₈₄H₉₁ClF₈N₁₂O₃ and a molecular weight of 1504.17 g/mol. Its IUPAC name is 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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: 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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: 158879846
• Molecular Formula: C₈₄H₉₁ClF₈N₁₂O₃
• Molecular Weight: 1504.17 g/mol
• Exact Mass: 1502.69
• IUPAC Name: 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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: CN1CCc2c(c3cc(CO)ccc3n2CC(C)(F)c2cccnc2)C1.CN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccc(F)cc2)C(F)(F)F)C1.CN1Cc2c(n(CCc3ccc(C(F)(F)F)nc3)c3ncccc23)C(C)(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1
• InChI: InChI=1S/C21H19ClF4N2O.C21H23F3N4.C21H24FN3O.C21H25N3O/c1-27-9-8-19-17(11-27)16-10-14(22)4-7-18(16)28(19)12-20(29,21(24,25)26)13-2-5-15(23)6-3-13;1-20(2)13-27(3)12-16-15-5-4-9-25-19(15)28(18(16)20)10-8-14-6-7-17(26-11-14)21(22,23)24;1-21(22,16-4-3-8-23-11-16)14-25-19-6-5-15(13-26)10-17(19)18-12-24(2)9-7-20(18)25;1-15-6-7-19-17(11-15)18-13-23(3)10-8-20(18)24(19)14-21(2,25)16-5-4-9-22-12-16/h2-7,10,29H,8-9,11-12H2,1H3;4-7,9,11H,8,10,12-13H2,1-3H3;3-6,8,10-11,26H,7,9,12-14H2,1-2H3;4-7,9,11-12,25H,8,10,13-14H2,1-3H3
• InChIKey: JCWXSNCFKZMJTK-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 144.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.17
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 158879846) is 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 CN1CCc2c(c3cc(CO)ccc3n2CC(C)(F)c2cccnc2)C1.CN1CCc2c(c3cc(Cl)ccc3n2CC(O)(c2ccc(F)cc2)C(F)(F)F)C1.CN1Cc2c(n(CCc3ccc(C(F)(F)F)nc3)c3ncccc23)C(C)(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1.

What is the InChIKey of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 JCWXSNCFKZMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O.C21H23F3N4.C21H24FN3O.C21H25N3O/c1-27-9-8-19-17(11-27)16-10-14(22)4-7-18(16)28(19)12-20(29,21(24,25)26)13-2-5-15(23)6-3-13;1-20(2)13-27(3)12-16-15-5-4-9-25-19(15)28(18(16)20)10-8-14-6-7-17(26-11-14)21(22,23)24;1-21(22,16-4-3-8-23-11-16)14-25-19-6-5-15(13-26)10-17(19)18-12-24(2)9-7-20(18)25;1-15-6-7-19-17(11-15)18-13-23(3)10-8-20(18)24(19)14-21(2,25)16-5-4-9-22-12-16/h2-7,10,29H,8-9,11-12H2,1H3;4-7,9,11H,8,10,12-13H2,1-3H3;3-6,8,10-11,26H,7,9,12-14H2,1-2H3;4-7,9,11-12,25H,8,10,13-14H2,1-3H3.

What are the key properties of 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?

3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 1504.17 g/mol, XLogP of 15.93, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1,1,1-trifluoro-2-(4-fluorophenyl)propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;[5-(2-fluoro-2-pyridin-3-ylpropyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanol;4,6,6-trimethyl-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 158879846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158879846 — identifiers, structure, computed properties (public domain)

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