1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid

C19H17NO2 — CID 3312874

IUPAC1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H17NO2/c1-14-17(19(21)22)12-18(16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyZWWYWKBWSFDPCZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.21
Rot. Bonds4

About 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid

1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid (PubChem CID 3312874) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid
PubChem CID3312874
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H17NO2/c1-14-17(19(21)22)12-18(16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,21,22)
InChIKeyZWWYWKBWSFDPCZ-UHFFFAOYSA-N
XLogP4.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid (CID 3312874) is 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is ZWWYWKBWSFDPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-17(19(21)22)12-18(16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid?
1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 3312874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).