1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

C93H76ClN9O9 — CID 159944077

About 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid

1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (PubChem CID 159944077) has the molecular formula C93H76ClN9O9 and a molecular weight of 1499.14 g/mol. Its IUPAC name is 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
• PubChem CID: 159944077
• Molecular Formula: C93H76ClN9O9
• Molecular Weight: 1499.14 g/mol
• Exact Mass: 1497.55
• IUPAC Name: 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
• SMILES: Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)CO.Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.NO.O=C(CO)c1cc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)ccc1Cl.O=C(CO)c1cccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)c1
• InChI: InChI=1S/C24H20N2O2.C23H17ClN2O2.2C23H18N2O2.H3NO/c1-16-7-8-19(13-20(16)23(28)15-27)21-14-22(17-5-3-2-4-6-17)26-24(21)18-9-11-25-12-10-18;24-20-7-6-17(12-19(20)22(28)14-27)18-13-21(15-4-2-1-3-5-15)26-23(18)16-8-10-25-11-9-16;1-15-7-8-18(13-19(15)23(26)27)20-14-21(16-5-3-2-4-6-16)25-22(20)17-9-11-24-12-10-17;26-15-22(27)19-8-4-7-18(13-19)20-14-21(16-5-2-1-3-6-16)25-23(20)17-9-11-24-12-10-17;1-2/h2-13,27H,14-15H2,1H3;1-12,27H,13-14H2;2-13H,14H2,1H3,(H,26,27);1-13,26H,14-15H2;2H,1H2
• InChIKey: OBGMHNAPKARHEP-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 296.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.14
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?

The IUPAC name of 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid (CID 159944077) is 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid.

What is the SMILES notation for 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?

The canonical SMILES for 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)CO.Cc1ccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)cc1C(=O)O.NO.O=C(CO)c1cc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)ccc1Cl.O=C(CO)c1cccc(C2=C(c3ccncc3)N=C(c3ccccc3)C2)c1.

What is the InChIKey of 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?

The InChIKey is OBGMHNAPKARHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C23H17ClN2O2.2C23H18N2O2.H3NO/c1-16-7-8-19(13-20(16)23(28)15-27)21-14-22(17-5-3-2-4-6-17)26-24(21)18-9-11-25-12-10-18;24-20-7-6-17(12-19(20)22(28)14-27)18-13-21(15-4-2-1-3-5-15)26-23(18)16-8-10-25-11-9-16;1-15-7-8-18(13-19(15)23(26)27)20-14-21(16-5-3-2-4-6-16)25-22(20)17-9-11-24-12-10-17;26-15-22(27)19-8-4-7-18(13-19)20-14-21(16-5-2-1-3-6-16)25-23(20)17-9-11-24-12-10-17;1-2/h2-13,27H,14-15H2,1H3;1-12,27H,13-14H2;2-13H,14H2,1H3,(H,26,27);1-13,26H,14-15H2;2H,1H2.

What are the key properties of 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid?

1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid has a molecular weight of 1499.14 g/mol, XLogP of 17.20, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid is sourced from PubChem (CID 159944077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).