3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid

C17H17NO4 — CID 173101436

IUPAC3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid
SMILESCn1c(CC=O)ccc1C(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-18-14(10-11-19)7-8-15(18)17(22)13-5-2-12(3-6-13)4-9-16(20)21/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21)
InChIKeyWIUAUSCBNXJBTR-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.01
Rot. Bonds7

About 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid

3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid (PubChem CID 173101436) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid
PubChem CID173101436
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid
SMILESCn1c(CC=O)ccc1C(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-18-14(10-11-19)7-8-15(18)17(22)13-5-2-12(3-6-13)4-9-16(20)21/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21)
InChIKeyWIUAUSCBNXJBTR-UHFFFAOYSA-N
XLogP2.01
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54002520
2-[5-[4-[benzyl(methyl)carbamoyl]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54559909
3-(4-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
CID 129322720
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid (CID 173101436) is 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid is Cn1c(CC=O)ccc1C(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid?
The InChIKey is WIUAUSCBNXJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18-14(10-11-19)7-8-15(18)17(22)13-5-2-12(3-6-13)4-9-16(20)21/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid?
3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-5-(2-oxoethyl)pyrrole-2-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 173101436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).