3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid

C15H14N2O3 — CID 10707150

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(/C=C/C(=O)Nc2ccccc2)c(C(=O)O)[nH]1
InChIInChI=1S/C15H14N2O3/c1-10-9-11(14(16-10)15(19)20)7-8-13(18)17-12-5-3-2-4-6-12/h2-9,16H,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyOMZPRJPRFAKIMR-BQYQJAHWSA-N
MW270.29 g/mol
LogP2.67
Rot. Bonds4

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10707150) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID10707150
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(/C=C/C(=O)Nc2ccccc2)c(C(=O)O)[nH]1
InChIInChI=1S/C15H14N2O3/c1-10-9-11(14(16-10)15(19)20)7-8-13(18)17-12-5-3-2-4-6-12/h2-9,16H,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyOMZPRJPRFAKIMR-BQYQJAHWSA-N
XLogP2.67
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
CID 137477
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
Pyrrolostatin
CID 5353914
6-Methyl-1H-indole-2-carboxylic acid
CID 3163396
5-phenyl-1H-pyrrole-2-carboxylic acid
CID 226199
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657
6-(propan-2-yl)-1H-indole-2-carboxylic acid
CID 3873975
5-Ethyl-2-indolecarboxylic acid
CID 269697

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 10707150) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(/C=C/C(=O)Nc2ccccc2)c(C(=O)O)[nH]1.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OMZPRJPRFAKIMR-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-9-11(14(16-10)15(19)20)7-8-13(18)17-12-5-3-2-4-6-12/h2-9,16H,1H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10707150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).