1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol

C86H101F2N13O3 — CID 158953825

About 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol

1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol (PubChem CID 158953825) has the molecular formula C86H101F2N13O3 and a molecular weight of 1402.84 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol
• PubChem CID: 158953825
• Molecular Formula: C86H101F2N13O3
• Molecular Weight: 1402.84 g/mol
• Exact Mass: 1401.81
• IUPAC Name: 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol
• SMILES: CCC1Cc2c(c3cc(C)ccc3n2CC(C)(O)c2cccnc2)CN1C.CN1CCc2c(c3cnccc3n2CC(C)(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2C2=C(C3=CCN=C3)CCC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1C(F)F
• InChI: InChI=1S/C23H29N3O.C22H25F2N3O.C22H25N3.C19H22N4O/c1-5-18-12-22-20(14-25(18)4)19-11-16(2)8-9-21(19)26(22)15-23(3,27)17-7-6-10-24-13-17;1-14-6-7-17-16(11-14)19-18(8-10-26(3)20(19)21(23)24)27(17)13-22(2,28)15-5-4-9-25-12-15;1-15-6-7-21-18(12-15)19-14-24(2)11-9-22(19)25(21)20-5-3-4-17(20)16-8-10-23-13-16;1-19(24,14-3-7-20-8-4-14)13-23-17-5-9-21-11-15(17)16-12-22(2)10-6-18(16)23/h6-11,13,18,27H,5,12,14-15H2,1-4H3;4-7,9,11-12,20-21,28H,8,10,13H2,1-3H3;6-8,12-13H,3-5,9-11,14H2,1-2H3;3-5,7-9,11,24H,6,10,12-13H2,1-2H3
• InChIKey: JLTKBQQEKSAEBE-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 157.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.84
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol?

The IUPAC name of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol (CID 158953825) is 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol.

What is the SMILES notation for 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol?

The canonical SMILES for 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol is CCC1Cc2c(c3cc(C)ccc3n2CC(C)(O)c2cccnc2)CN1C.CN1CCc2c(c3cnccc3n2CC(C)(O)c2ccncc2)C1.Cc1ccc2c(c1)c1c(n2C2=C(C3=CCN=C3)CCC2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)CCN(C)C1C(F)F.

What is the InChIKey of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol?

The InChIKey is JLTKBQQEKSAEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.C22H25F2N3O.C22H25N3.C19H22N4O/c1-5-18-12-22-20(14-25(18)4)19-11-16(2)8-9-21(19)26(22)15-23(3,27)17-7-6-10-24-13-17;1-14-6-7-17-16(11-14)19-18(8-10-26(3)20(19)21(23)24)27(17)13-22(2,28)15-5-4-9-25-12-15;1-15-6-7-21-18(12-15)19-14-24(2)11-9-22(19)25(21)20-5-3-4-17(20)16-8-10-23-13-16;1-19(24,14-3-7-20-8-4-14)13-23-17-5-9-21-11-15(17)16-12-22(2)10-6-18(16)23/h6-11,13,18,27H,5,12,14-15H2,1-4H3;4-7,9,11-12,20-21,28H,8,10,13H2,1-3H3;6-8,12-13H,3-5,9-11,14H2,1-2H3;3-5,7-9,11,24H,6,10,12-13H2,1-2H3.

What are the key properties of 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol?

1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol has a molecular weight of 1402.84 g/mol, XLogP of 14.74, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(difluoromethyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol;2,8-dimethyl-5-[2-(2H-pyrrol-4-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole;1-(3-ethyl-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-8-yl)-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 158953825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).