3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

C70H81F7N8O3 — CID 167682581

About 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol

3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (PubChem CID 167682581) has the molecular formula C70H81F7N8O3 and a molecular weight of 1215.46 g/mol. Its IUPAC name is 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
• PubChem CID: 167682581
• Molecular Formula: C70H81F7N8O3
• Molecular Weight: 1215.46 g/mol
• Exact Mass: 1214.63
• IUPAC Name: 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
• SMILES: CCc1cc(F)c(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)c(F)c1.CCc1cc(F)c(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)c(F)n1.CCc1ccc(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)cn1
• InChI: InChI=1S/C24H27F3N2O.C23H26F3N3O.C23H28FN3O/c1-4-15-10-18(25)21(19(26)11-15)23-22-17(16-7-5-6-8-20(16)28-22)9-14(2)29(23)12-24(3,27)13-30;1-4-14-10-17(24)19(22(25)27-14)21-20-16(15-7-5-6-8-18(15)28-20)9-13(2)29(21)11-23(3,26)12-30;1-4-17-10-9-16(12-25-17)22-21-19(18-7-5-6-8-20(18)26-21)11-15(2)27(22)13-23(3,24)14-28/h5-8,10-11,14,23,28,30H,4,9,12-13H2,1-3H3;5-8,10,13,21,28,30H,4,9,11-12H2,1-3H3;5-10,12,15,22,26,28H,4,11,13-14H2,1-3H3
• InChIKey: VTFXYLFCIKSRPG-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 143.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.46
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The IUPAC name of 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol (CID 167682581) is 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol.

What is the SMILES notation for 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The canonical SMILES for 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is CCc1cc(F)c(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)c(F)c1.CCc1cc(F)c(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)c(F)n1.CCc1ccc(C2c3[nH]c4ccccc4c3CC(C)N2CC(C)(F)CO)cn1.

What is the InChIKey of 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

The InChIKey is VTFXYLFCIKSRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O.C23H26F3N3O.C23H28FN3O/c1-4-15-10-18(25)21(19(26)11-15)23-22-17(16-7-5-6-8-20(16)28-22)9-14(2)29(23)12-24(3,27)13-30;1-4-14-10-17(24)19(22(25)27-14)21-20-16(15-7-5-6-8-18(15)28-20)9-13(2)29(21)11-23(3,26)12-30;1-4-17-10-9-16(12-25-17)22-21-19(18-7-5-6-8-20(18)26-21)11-15(2)27(22)13-23(3,24)14-28/h5-8,10-11,14,23,28,30H,4,9,12-13H2,1-3H3;5-8,10,13,21,28,30H,4,9,11-12H2,1-3H3;5-10,12,15,22,26,28H,4,11,13-14H2,1-3H3.

What are the key properties of 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol?

3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol has a molecular weight of 1215.46 g/mol, XLogP of 13.71, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol is sourced from PubChem (CID 167682581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).