3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

C26H22Cl2N2O6S — CID 68793081

About 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 68793081) has the molecular formula C26H22Cl2N2O6S and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 68793081
• Molecular Formula: C26H22Cl2N2O6S
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.06
• IUPAC Name: 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1CCC(=O)O
• InChI: InChI=1S/C26H22Cl2N2O6S/c1-13-25(14(2)31)16(7-9-24(32)33)23(29-13)11-18-17-10-15(6-8-22(17)30-26(18)34)37(35,36)12-19-20(27)4-3-5-21(19)28/h3-6,8,10-11,29H,7,9,12H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: AEXURGJRHLAICU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid (CID 68793081) is 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is CC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c1CCC(=O)O.

What is the InChIKey of 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is AEXURGJRHLAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O6S/c1-13-25(14(2)31)16(7-9-24(32)33)23(29-13)11-18-17-10-15(6-8-22(17)30-26(18)34)37(35,36)12-19-20(27)4-3-5-21(19)28/h3-6,8,10-11,29H,7,9,12H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 561.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-acetyl-2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 68793081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).