1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid

C26H20N2O2 — CID 11486167

IUPAC1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(-n3cccc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C26H20N2O2/c29-26(30)25-24(20-11-5-2-6-12-20)22-17-21(27-15-7-8-16-27)13-14-23(22)28(25)18-19-9-3-1-4-10-19/h1-17H,18H2,(H,29,30)
InChIKeySLPPPFXATSQASL-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.85
Rot. Bonds5

About 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid

1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid (PubChem CID 11486167) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid
PubChem CID11486167
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)c2cc(-n3cccc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C26H20N2O2/c29-26(30)25-24(20-11-5-2-6-12-20)22-17-21(27-15-7-8-16-27)13-14-23(22)28(25)18-19-9-3-1-4-10-19/h1-17H,18H2,(H,29,30)
InChIKeySLPPPFXATSQASL-UHFFFAOYSA-N
XLogP5.85
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid (CID 11486167) is 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2)c2cc(-n3cccc3)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid?
The InChIKey is SLPPPFXATSQASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c29-26(30)25-24(20-11-5-2-6-12-20)22-17-21(27-15-7-8-16-27)13-14-23(22)28(25)18-19-9-3-1-4-10-19/h1-17H,18H2,(H,29,30).
What are the key properties of 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid?
1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-5-pyrrol-1-ylindole-2-carboxylic acid is sourced from PubChem (CID 11486167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).