3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

C20H16BrClN2O3 — CID 1276279

IUPAC3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrClN2O3/c21-17-4-2-1-3-16(17)20(27)23-24-15(10-12-19(25)26)9-11-18(24)13-5-7-14(22)8-6-13/h1-9,11H,10,12H2,(H,23,27)(H,25,26)
InChIKeyBTVIZSOVOKPQEH-UHFFFAOYSA-N
MW447.72 g/mol
LogP4.97
Rot. Bonds6

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

3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1276279) has the molecular formula C20H16BrClN2O3 and a molecular weight of 447.72 g/mol. Its IUPAC name is 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID1276279
Molecular FormulaC20H16BrClN2O3
Molecular Weight447.72 g/mol
Exact Mass446.00
IUPAC Name3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1Br
InChIInChI=1S/C20H16BrClN2O3/c21-17-4-2-1-3-16(17)20(27)23-24-15(10-12-19(25)26)9-11-18(24)13-5-7-14(22)8-6-13/h1-9,11H,10,12H2,(H,23,27)(H,25,26)
InChIKeyBTVIZSOVOKPQEH-UHFFFAOYSA-N
XLogP4.97
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (CID 1276279) is 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccccc1Br.
What is the InChIKey of 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is BTVIZSOVOKPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3/c21-17-4-2-1-3-16(17)20(27)23-24-15(10-12-19(25)26)9-11-18(24)13-5-7-14(22)8-6-13/h1-9,11H,10,12H2,(H,23,27)(H,25,26).
What are the key properties of 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 447.72 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromobenzoyl)amino]-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1276279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).