2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid

C34H29F3N2O3 — CID 89285546

IUPAC2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H29F3N2O3/c1-21-23(3)39(20-25-8-12-26(13-9-25)29-6-4-5-7-30(29)33(40)41)32-17-14-27(18-31(21)32)22(2)38-19-24-10-15-28(16-11-24)42-34(35,36)37/h4-18,38H,2,19-20H2,1,3H3,(H,40,41)
InChIKeyJPEZIDWQJMDNRM-UHFFFAOYSA-N
MW570.61 g/mol
LogP8.33
Rot. Bonds9

About 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 89285546) has the molecular formula C34H29F3N2O3 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID89285546
Molecular FormulaC34H29F3N2O3
Molecular Weight570.61 g/mol
Exact Mass570.21
IUPAC Name2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESC=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H29F3N2O3/c1-21-23(3)39(20-25-8-12-26(13-9-25)29-6-4-5-7-30(29)33(40)41)32-17-14-27(18-31(21)32)22(2)38-19-24-10-15-28(16-11-24)42-34(35,36)37/h4-18,38H,2,19-20H2,1,3H3,(H,40,41)
InChIKeyJPEZIDWQJMDNRM-UHFFFAOYSA-N
XLogP8.33
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]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

Related Compounds

2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
tert-butyl 2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoate;2-[4-[[2,3-dimethyl-5-[(4-sulfamoylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 160750444
2-[4-[[2,3-dimethyl-5-[(3-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(4-phenylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(4-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 158881479
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]indole-5-carboxamide
CID 78012100
2-[4-[[5-[[(4-cyanophenyl)methylamino]methyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948543
1-[2-[4-[[5-[1-(benzhydrylamino)ethenyl]-2,3-dimethylindol-1-yl]methyl]phenyl]phenyl]ethanone
CID 89285338
2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[benzyl(methyl)carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159868446
2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 144948632
2,3-dimethyl-1-[[4-(2-methylphenyl)phenyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 144948501
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 89285546) is 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid is C=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JPEZIDWQJMDNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N2O3/c1-21-23(3)39(20-25-8-12-26(13-9-25)29-6-4-5-7-30(29)33(40)41)32-17-14-27(18-31(21)32)22(2)38-19-24-10-15-28(16-11-24)42-34(35,36)37/h4-18,38H,2,19-20H2,1,3H3,(H,40,41).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 570.61 g/mol, XLogP of 8.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 89285546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).