1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol

C28H25F5N2O — CID 12629977

About 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol

1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol (PubChem CID 12629977) has the molecular formula C28H25F5N2O and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
• PubChem CID: 12629977
• Molecular Formula: C28H25F5N2O
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol
• SMILES: OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C28H25F5N2O/c29-20-8-6-18(7-9-20)27(36)5-2-13-34-14-12-26-24(17-34)23-16-21(30)10-11-25(23)35(26)22-4-1-3-19(15-22)28(31,32)33/h1,3-4,6-11,15-16,27,36H,2,5,12-14,17H2
• InChIKey: DZXYFVBPMLOTIH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol?

The IUPAC name of 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol (CID 12629977) is 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol?

The canonical SMILES for 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol is OC(CCCN1CCc2c(c3cc(F)ccc3n2-c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol?

The InChIKey is DZXYFVBPMLOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O/c29-20-8-6-18(7-9-20)27(36)5-2-13-34-14-12-26-24(17-34)23-16-21(30)10-11-25(23)35(26)22-4-1-3-19(15-22)28(31,32)33/h1,3-4,6-11,15-16,27,36H,2,5,12-14,17H2.

What are the key properties of 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol?

1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol has a molecular weight of 500.51 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[8-fluoro-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-ol is sourced from PubChem (CID 12629977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).