3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

C21H19ClN2O4 — CID 58305764

IUPAC3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-28-19-12-14(22)4-9-17(19)18-10-7-16(8-11-20(25)26)24(18)15-5-2-13(3-6-15)21(23)27/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyLNYYECBUUGBORB-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.92
Rot. Bonds7

About 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 58305764) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID58305764
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1cc(Cl)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-28-19-12-14(22)4-9-17(19)18-10-7-16(8-11-20(25)26)24(18)15-5-2-13(3-6-15)21(23)27/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26)
InChIKeyLNYYECBUUGBORB-UHFFFAOYSA-N
XLogP3.92
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
CID 57400343
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650629
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650608
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1260833
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1296670
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 58305764) is 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1cc(Cl)ccc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is LNYYECBUUGBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-28-19-12-14(22)4-9-17(19)18-10-7-16(8-11-20(25)26)24(18)15-5-2-13(3-6-15)21(23)27/h2-7,9-10,12H,8,11H2,1H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 398.85 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).