3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

C17H18N2O3 — CID 10780410

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C17H18N2O3/c1-3-14-11(2)13(16(19-14)17(21)22)9-10-15(20)18-12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyLOUHLEZORBDRRZ-MDZDMXLPSA-N
MW298.34 g/mol
LogP3.24
Rot. Bonds5

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10780410) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID10780410
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C17H18N2O3/c1-3-14-11(2)13(16(19-14)17(21)22)9-10-15(20)18-12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)/b10-9+
InChIKeyLOUHLEZORBDRRZ-MDZDMXLPSA-N
XLogP3.24
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (CID 10780410) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is CCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is LOUHLEZORBDRRZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-14-11(2)13(16(19-14)17(21)22)9-10-15(20)18-12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)/b10-9+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.24, 5 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-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10780410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).