2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid

C26H25N3O3 — CID 3073464

IUPAC2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESCN(C)c1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-28(2)20-15-13-18(14-16-20)25-22(17-23(30)31)24(27-19-9-5-3-6-10-19)26(32)29(25)21-11-7-4-8-12-21/h3-16,25,27H,17H2,1-2H3,(H,30,31)
InChIKeyDMRFAMITDZCWLH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.68
Rot. Bonds7

About 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid

2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (PubChem CID 3073464) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
PubChem CID3073464
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESCN(C)c1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C26H25N3O3/c1-28(2)20-15-13-18(14-16-20)25-22(17-23(30)31)24(27-19-9-5-3-6-10-19)26(32)29(25)21-11-7-4-8-12-21/h3-16,25,27H,17H2,1-2H3,(H,30,31)
InChIKeyDMRFAMITDZCWLH-UHFFFAOYSA-N
XLogP4.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benazeprilat
CID 5463984
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
3-{4-[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]phenyl}propanoic acid
CID 23647520
(2S)-3-[4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44351873
2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-phenylcarboxamidophenyl)-(2S)-propanoic acid
CID 12043252
4-(((3-((2-(4-Benzylphenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567704
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-bromophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 2868636
1H-Pyrrole-3-acetic acid, 2,5-dihydro-1-(2-methoxyphenyl)-4-((4-methylphenyl)amino)-5-oxo-2-phenyl-
CID 3073463
2,5-Diphenyl-6-(4-toluidinocarbonyl)-3-cyclohexene-1-carboxylic acid
CID 5070403
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-phenyl-butyric acid
CID 6916259
(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 10151646

Frequently Asked Questions

What is the IUPAC name of 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (CID 3073464) is 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is CN(C)c1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The InChIKey is DMRFAMITDZCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-28(2)20-15-13-18(14-16-20)25-22(17-23(30)31)24(27-19-9-5-3-6-10-19)26(32)29(25)21-11-7-4-8-12-21/h3-16,25,27H,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anilino-2-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 3073464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).