3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C31H23FN2O2 — CID 56589588

IUPAC3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(F)cc6)c5c4)cc32)c1
InChIInChI=1S/C31H23FN2O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20H2,(H,35,36)
InChIKeyKPRIOFPASNRAHG-UHFFFAOYSA-N
MW474.54 g/mol
LogP7.20
Rot. Bonds6

About 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 56589588) has the molecular formula C31H23FN2O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID56589588
Molecular FormulaC31H23FN2O2
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(F)cc6)c5c4)cc32)c1
InChIInChI=1S/C31H23FN2O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20H2,(H,35,36)
InChIKeyKPRIOFPASNRAHG-UHFFFAOYSA-N
XLogP7.20
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 56589588) is 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(F)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is KPRIOFPASNRAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O2/c32-28-10-4-21(5-11-28)19-33-14-12-23-6-8-25(17-29(23)33)26-9-7-24-13-15-34(30(24)18-26)20-22-2-1-3-27(16-22)31(35)36/h1-18H,19-20H2,(H,35,36).
What are the key properties of 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 474.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(4-fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56589588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).