1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

C25H21NO4 — CID 155557717

IUPAC1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H21NO4/c1-15-16(2)26(23-12-11-19(24(27)28)13-22(15)23)14-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZUVKVOQUSMLYQL-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.37
Rot. Bonds5

About 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid

1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 155557717) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID155557717
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C25H21NO4/c1-15-16(2)26(23-12-11-19(24(27)28)13-22(15)23)14-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZUVKVOQUSMLYQL-UHFFFAOYSA-N
XLogP5.37
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
2-[4-[[5-[[4-[amino(hydroxy)amino]phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 144948606
2-[4-[[5-[1-(2-ethylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074845
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
1-[[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 71075001
2-[4-[[2,3-dimethyl-5-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 54579802
2-[4-[[2,3-dimethyl-5-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethenyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 89285546
2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 144948632
2-[4-[[5-[[(1S)-1-(2-cyanophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71109475
2-[4-[[5-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074888
2-[4-[[2,3-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
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 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid (CID 155557717) is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is ZUVKVOQUSMLYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-15-16(2)26(23-12-11-19(24(27)28)13-22(15)23)14-17-7-9-18(10-8-17)20-5-3-4-6-21(20)25(29)30/h3-13H,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid?
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 155557717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).