3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid

C20H17BrN2O4 — CID 1317354

IUPAC3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H17BrN2O4/c21-15-5-1-13(2-6-15)18-11-7-16(8-12-19(25)26)23(18)22-20(27)14-3-9-17(24)10-4-14/h1-7,9-11,24H,8,12H2,(H,22,27)(H,25,26)
InChIKeyRGANZTPCLJEOKA-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.02
Rot. Bonds6

About 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid

3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid (PubChem CID 1317354) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid
PubChem CID1317354
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H17BrN2O4/c21-15-5-1-13(2-6-15)18-11-7-16(8-12-19(25)26)23(18)22-20(27)14-3-9-17(24)10-4-14/h1-7,9-11,24H,8,12H2,(H,22,27)(H,25,26)
InChIKeyRGANZTPCLJEOKA-UHFFFAOYSA-N
XLogP4.02
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid (CID 1317354) is 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid?
The InChIKey is RGANZTPCLJEOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c21-15-5-1-13(2-6-15)18-11-7-16(8-12-19(25)26)23(18)22-20(27)14-3-9-17(24)10-4-14/h1-7,9-11,24H,8,12H2,(H,22,27)(H,25,26).
What are the key properties of 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid has a molecular weight of 429.27 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-[(4-hydroxybenzoyl)amino]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1317354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).