5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C17H17FN2O3 — CID 155719114

IUPAC5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+
InChIKeyVULDNUHFCIQHMG-RMKNXTFCSA-N
MW316.33 g/mol
LogP3.60
Rot. Bonds5

About 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 155719114) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID155719114
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O
InChIInChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+
InChIKeyVULDNUHFCIQHMG-RMKNXTFCSA-N
XLogP3.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134559773
5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide
CID 143059241
N-(2-benzoyl-4-fluorophenyl)formamide
CID 168651173
4-ethyl-N-[5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrol-3-yl]piperazine-1-carboxamide
CID 174165559
N-(4-fluoro-2-methylphenyl)formamide
CID 64992173
6-fluoro-2-methyl-1H-indole-3-carboxylic acid
CID 82402312
N-[2-[(1E)-3-amino-2-methylbuta-1,3-dienyl]-4-fluorophenyl]formamide
CID 130244901
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
sodium (Z)-2-(2-amino-5-fluorophenyl)-3-[4-[2-(dimethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]prop-2-enoate
CID 169446654
5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 170700896
N-[4-chloro-2-(2-ethoxy-5-fluorobenzoyl)phenyl]formamide
CID 87294357
N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 67840861

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 155719114) is 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is C/C(=C\c1[nH]c(C)c(C(=O)O)c1C)c1cc(F)ccc1NC=O.
What is the InChIKey of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is VULDNUHFCIQHMG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-9(13-7-12(18)4-5-14(13)19-8-21)6-15-10(2)16(17(22)23)11(3)20-15/h4-8,20H,1-3H3,(H,19,21)(H,22,23)/b9-6+.
What are the key properties of 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 316.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 155719114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).