2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol

C31H34F3N5O2 — CID 138527887

About 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 138527887) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 138527887
• Molecular Formula: C31H34F3N5O2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: CCCOCCCC(c1ccc(F)cc1F)n1c2cc(-c3c(C)nnn3C)cnc2c2c(F)cc(C(C)(C)O)cc21
• InChI: InChI=1S/C31H34F3N5O2/c1-6-11-41-12-7-8-25(22-10-9-21(32)16-23(22)33)39-26-15-20(31(3,4)40)14-24(34)28(26)29-27(39)13-19(17-35-29)30-18(2)36-37-38(30)5/h9-10,13-17,25,40H,6-8,11-12H2,1-5H3
• InChIKey: LUVYXLULFPFNOT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol (CID 138527887) is 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol is CCCOCCCC(c1ccc(F)cc1F)n1c2cc(-c3c(C)nnn3C)cnc2c2c(F)cc(C(C)(C)O)cc21.

What is the InChIKey of 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is LUVYXLULFPFNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-6-11-41-12-7-8-25(22-10-9-21(32)16-23(22)33)39-26-15-20(31(3,4)40)14-24(34)28(26)29-27(39)13-19(17-35-29)30-18(2)36-37-38(30)5/h9-10,13-17,25,40H,6-8,11-12H2,1-5H3.

What are the key properties of 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 565.64 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(2,4-difluorophenyl)-4-propoxybutyl]-3-(3,5-dimethyltriazol-4-yl)-9-fluoropyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 138527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).