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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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).