4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid

C15H13FN2O3 — CID 82876577

IUPAC4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H13FN2O3/c1-9-14(15(20)21)12(8-17-9)18-13(19)7-6-10-4-2-3-5-11(10)16/h2-8,17H,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyXOAFVCUCFXQFGY-VOTSOKGWSA-N
MW288.28 g/mol
LogP2.81
Rot. Bonds4

About 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid

4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82876577) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82876577
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H13FN2O3/c1-9-14(15(20)21)12(8-17-9)18-13(19)7-6-10-4-2-3-5-11(10)16/h2-8,17H,1H3,(H,18,19)(H,20,21)/b7-6+
InChIKeyXOAFVCUCFXQFGY-VOTSOKGWSA-N
XLogP2.81
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.81
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

(E)-N-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2683620
(E)-N-(3-chloro-2-methylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8780485
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43357284
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608
2-fluoro-6-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 43442781
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(E)-3-(2-fluorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 7914871
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82876577) is 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)/C=C/c2ccccc2F)c1C(=O)O.
What is the InChIKey of 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is XOAFVCUCFXQFGY-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13FN2O3/c1-9-14(15(20)21)12(8-17-9)18-13(19)7-6-10-4-2-3-5-11(10)16/h2-8,17H,1H3,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82876577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).