3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid

C32H21F3N2O4 — CID 135796806

IUPAC3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=C/c3c(O)n(C4=Cc5ccccc5C4)c4cc(C(F)(F)F)ccc34)c2O)c1
InChIInChI=1S/C32H21F3N2O4/c33-32(34,35)22-11-12-25-26(30(39)37(28(25)16-22)23-14-18-5-1-2-6-19(18)15-23)17-36-27-10-4-9-24(29(27)38)20-7-3-8-21(13-20)31(40)41/h1-14,16-17,38-39H,15H2,(H,40,41)/b36-17+
InChIKeyPOVMHBWLCKTEQY-KULFSUQXSA-N
MW554.52 g/mol
LogP7.74
Rot. Bonds5

About 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid

3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid (PubChem CID 135796806) has the molecular formula C32H21F3N2O4 and a molecular weight of 554.52 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid
PubChem CID135796806
Molecular FormulaC32H21F3N2O4
Molecular Weight554.52 g/mol
Exact Mass554.15
IUPAC Name3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(/N=C/c3c(O)n(C4=Cc5ccccc5C4)c4cc(C(F)(F)F)ccc34)c2O)c1
InChIInChI=1S/C32H21F3N2O4/c33-32(34,35)22-11-12-25-26(30(39)37(28(25)16-22)23-14-18-5-1-2-6-19(18)15-23)17-36-27-10-4-9-24(29(27)38)20-7-3-8-21(13-20)31(40)41/h1-14,16-17,38-39H,15H2,(H,40,41)/b36-17+
InChIKeyPOVMHBWLCKTEQY-KULFSUQXSA-N
XLogP7.74
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]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-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid (CID 135796806) is 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(/N=C/c3c(O)n(C4=Cc5ccccc5C4)c4cc(C(F)(F)F)ccc34)c2O)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid?
The InChIKey is POVMHBWLCKTEQY-KULFSUQXSA-N. The full InChI is InChI=1S/C32H21F3N2O4/c33-32(34,35)22-11-12-25-26(30(39)37(28(25)16-22)23-14-18-5-1-2-6-19(18)15-23)17-36-27-10-4-9-24(29(27)38)20-7-3-8-21(13-20)31(40)41/h1-14,16-17,38-39H,15H2,(H,40,41)/b36-17+.
What are the key properties of 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid?
3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid has a molecular weight of 554.52 g/mol, XLogP of 7.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[2-hydroxy-1-(1H-inden-2-yl)-6-(trifluoromethyl)indol-3-yl]methylideneamino]phenyl]benzoic acid is sourced from PubChem (CID 135796806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).