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

C23H23ClN2O4 — CID 4015888

IUPAC3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C23H23ClN2O4/c1-15-19(24)4-3-5-20(15)25-22(27)14-26-17(9-13-23(28)29)8-12-21(26)16-6-10-18(30-2)11-7-16/h3-8,10-12H,9,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyWJYOGXAFKGXVOL-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.78
Rot. Bonds8

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

3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 4015888) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID4015888
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C23H23ClN2O4/c1-15-19(24)4-3-5-20(15)25-22(27)14-26-17(9-13-23(28)29)8-12-21(26)16-6-10-18(30-2)11-7-16/h3-8,10-12H,9,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyWJYOGXAFKGXVOL-UHFFFAOYSA-N
XLogP4.78
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
N-(3-chloro-2-methylphenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanamide
CID 30939637
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N-(3-chloro-2-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109277
N-(3-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 16879203
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108794883
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2658282
N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4537562

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 4015888) is 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is WJYOGXAFKGXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-15-19(24)4-3-5-20(15)25-22(27)14-26-17(9-13-23(28)29)8-12-21(26)16-6-10-18(30-2)11-7-16/h3-8,10-12H,9,13-14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4015888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).