1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid

C28H24N2O2 — CID 11350667

IUPAC1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C28H24N2O2/c1-19-13-14-20(2)30(19)23-15-16-25-24(17-23)26(22-11-7-4-8-12-22)27(28(31)32)29(25)18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3,(H,31,32)
InChIKeyDCFQXKMJPRQSGV-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.46
Rot. Bonds5

About 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid

1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid (PubChem CID 11350667) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid
PubChem CID11350667
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C28H24N2O2/c1-19-13-14-20(2)30(19)23-15-16-25-24(17-23)26(22-11-7-4-8-12-22)27(28(31)32)29(25)18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3,(H,31,32)
InChIKeyDCFQXKMJPRQSGV-UHFFFAOYSA-N
XLogP6.46
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid (CID 11350667) is 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid is Cc1ccc(C)n1-c1ccc2c(c1)c(-c1ccccc1)c(C(=O)O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid?
The InChIKey is DCFQXKMJPRQSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-19-13-14-20(2)30(19)23-15-16-25-24(17-23)26(22-11-7-4-8-12-22)27(28(31)32)29(25)18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3,(H,31,32).
What are the key properties of 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid?
1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,5-dimethylpyrrol-1-yl)-3-phenylindole-2-carboxylic acid is sourced from PubChem (CID 11350667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).