3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid

C23H18BrClN2O5S — CID 11455625

About 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 11455625) has the molecular formula C23H18BrClN2O5S and a molecular weight of 549.83 g/mol. Its IUPAC name is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 11455625
• Molecular Formula: C23H18BrClN2O5S
• Molecular Weight: 549.83 g/mol
• Exact Mass: 547.98
• IUPAC Name: 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H18BrClN2O5S/c1-12-22(33(31,32)15-5-3-14(25)4-6-15)16(7-9-21(28)29)20(26-12)11-18-17-10-13(24)2-8-19(17)27-23(18)30/h2-6,8,10-11,26H,7,9H2,1H3,(H,27,30)(H,28,29)/b18-11-
• InChIKey: ULDGIUBUGJLXQU-WQRHYEAKSA-N
• XLogP: 5.08
• TPSA: 116.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid (CID 11455625) is 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(CCC(=O)O)c1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is ULDGIUBUGJLXQU-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H18BrClN2O5S/c1-12-22(33(31,32)15-5-3-14(25)4-6-15)16(7-9-21(28)29)20(26-12)11-18-17-10-13(24)2-8-19(17)27-23(18)30/h2-6,8,10-11,26H,7,9H2,1H3,(H,27,30)(H,28,29)/b18-11-.

What are the key properties of 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 549.83 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-(4-chlorophenyl)sulfonyl-5-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 11455625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).