3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C28H28ClN3O4 — CID 123234804

About 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 123234804) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 123234804
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(CCC(=O)O)c1C)C(=O)N2)c1cccc(Cl)c1
• InChI: InChI=1S/C28H28ClN3O4/c1-4-23(17-6-5-7-19(29)12-17)31-27(35)18-8-10-24-21(13-18)22(28(36)32-24)14-25-15(2)20(16(3)30-25)9-11-26(33)34/h5-8,10,12-14,23,30H,4,9,11H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)
• InChIKey: BPZMZPGUONWDKM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 111.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 123234804) is 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is CCC(NC(=O)c1ccc2c(c1)C(=Cc1[nH]c(C)c(CCC(=O)O)c1C)C(=O)N2)c1cccc(Cl)c1.

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

The InChIKey is BPZMZPGUONWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-4-23(17-6-5-7-19(29)12-17)31-27(35)18-8-10-24-21(13-18)22(28(36)32-24)14-25-15(2)20(16(3)30-25)9-11-26(33)34/h5-8,10,12-14,23,30H,4,9,11H2,1-3H3,(H,31,35)(H,32,36)(H,33,34).

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

3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 506.00 g/mol, XLogP of 5.68, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[1-(3-chlorophenyl)propylcarbamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 123234804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).