1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol

C₆₂H₆₉ClF₃N₉O₃ — CID 159900750

About 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol (PubChem CID 159900750) has the molecular formula C₆₂H₆₉ClF₃N₉O₃ and a molecular weight of 1080.74 g/mol. Its IUPAC name is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol
• PubChem CID: 159900750
• Molecular Formula: C₆₂H₆₉ClF₃N₉O₃
• Molecular Weight: 1080.74 g/mol
• Exact Mass: 1079.52
• IUPAC Name: 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol
• SMILES: CN1CCc2c(c3cc(Cl)ccc3n2CC(C)(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cncc(C(F)(F)F)c2)CCN(C)C1
• InChI: InChI=1S/C21H22F3N3O.C21H25N3O.C20H22ClN3O/c1-13-3-4-18-16(7-13)17-11-26(2)6-5-19(17)27(18)12-20(28)14-8-15(10-25-9-14)21(22,23)24;1-15-4-5-19-17(12-15)18-13-23(3)11-8-20(18)24(19)14-21(2,25)16-6-9-22-10-7-16;1-20(25,14-5-8-22-9-6-14)13-24-18-4-3-15(21)11-16(18)17-12-23(2)10-7-19(17)24/h3-4,7-10,20,28H,5-6,11-12H2,1-2H3;4-7,9-10,12,25H,8,11,13-14H2,1-3H3;3-6,8-9,11,25H,7,10,12-13H2,1-2H3
• InChIKey: NVXQLTFKNXRRKK-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 123.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.74
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
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 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol?

The IUPAC name of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol (CID 159900750) is 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol.

What is the SMILES notation for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol?

The canonical SMILES for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol is CN1CCc2c(c3cc(Cl)ccc3n2CC(C)(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(O)c2cncc(C(F)(F)F)c2)CCN(C)C1.

What is the InChIKey of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol?

The InChIKey is NVXQLTFKNXRRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O.C21H25N3O.C20H22ClN3O/c1-13-3-4-18-16(7-13)17-11-26(2)6-5-19(17)27(18)12-20(28)14-8-15(10-25-9-14)21(22,23)24;1-15-4-5-19-17(12-15)18-13-23(3)11-8-20(18)24(19)14-21(2,25)16-6-9-22-10-7-16;1-20(25,14-5-8-22-9-6-14)13-24-18-4-3-15(21)11-16(18)17-12-23(2)10-7-19(17)24/h3-4,7-10,20,28H,5-6,11-12H2,1-2H3;4-7,9-10,12,25H,8,11,13-14H2,1-3H3;3-6,8-9,11,25H,7,10,12-13H2,1-2H3.

What are the key properties of 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol?

1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol has a molecular weight of 1080.74 g/mol, XLogP of 10.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol is sourced from PubChem (CID 159900750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159900750 — identifiers, structure, computed properties (public domain)

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