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

C24H19BrN2O3 — CID 2868636

IUPAC2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29)
InChIKeyJVWXUQOXNQXSLR-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.38
Rot. Bonds6

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

2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (PubChem CID 2868636) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
PubChem CID2868636
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Name2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29)
InChIKeyJVWXUQOXNQXSLR-UHFFFAOYSA-N
XLogP5.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-bromophenyl)-4-hydroxy-5-oxo-1-phenyl-
CID 3073045
1H-Pyrrole-3-acetic acid, 2,5-dihydro-1-(2-methoxyphenyl)-4-((4-methylphenyl)amino)-5-oxo-2-phenyl-
CID 3073463
[2-(4-chlorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-2,5-dihydro-1H-pyrrol-3-yl]acetic acid
CID 3924438
(4-Anilino-5-oxo-1,2-diphenyl-2,5-dihydro-1H-pyrrol-3-yl)acetic acid
CID 2868640
5-(4-bromophenyl)-1-phenyl-3-(phenylamino)-1,5-dihydro-2H-pyrrol-2-one
CID 3814831
2-(2-(4-fluorophenyl)-5-oxo-1-(p-tolyl)-4-(p-tolylamino)-2,5-dihydro-1H-pyrrol-3-yl)acetic acid
CID 3881466
1H-Pyrrole-3-acetic acid, 2,5-dihydro-4-((4-bromophenyl)amino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-
CID 3073461
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-(dimethylamino)phenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073464
3-(4-Bromo-benzyl)-N-phenyl-succinamic acid
CID 2865373
{1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-3-yl}acetic acid
CID 3386007
(4S)-5-anilino-4-[[2-(2-bromophenyl)acetyl]amino]-5-oxopentanoic acid
CID 177638114

Frequently Asked Questions

What is the IUPAC name of 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (CID 2868636) is 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The InChIKey is JVWXUQOXNQXSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29).
What are the key properties of 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid has a molecular weight of 463.33 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anilino-2-(4-bromophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 2868636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).