3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

C27H22Cl2N2O6S — CID 68791156

About 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (PubChem CID 68791156) has the molecular formula C27H22Cl2N2O6S and a molecular weight of 573.45 g/mol. Its IUPAC name is 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
• PubChem CID: 68791156
• Molecular Formula: C27H22Cl2N2O6S
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.06
• IUPAC Name: 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
• SMILES: O=C(O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C27H22Cl2N2O6S/c28-19-3-1-4-20(29)18(19)13-38(36,37)14-7-9-21-16(11-14)17(27(35)31-21)12-23-15(8-10-25(33)34)26-22(30-23)5-2-6-24(26)32/h1,3-4,7,9,11-12,30H,2,5-6,8,10,13H2,(H,31,35)(H,33,34)
• InChIKey: JAGDKBGQYMRJHR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.45
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-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (CID 68791156) is 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is O=C(O)CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)[nH]c2c1C(=O)CCC2.

What is the InChIKey of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

The InChIKey is JAGDKBGQYMRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6S/c28-19-3-1-4-20(29)18(19)13-38(36,37)14-7-9-21-16(11-14)17(27(35)31-21)12-23-15(8-10-25(33)34)26-22(30-23)5-2-6-24(26)32/h1,3-4,7,9,11-12,30H,2,5-6,8,10,13H2,(H,31,35)(H,33,34).

What are the key properties of 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid?

3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid has a molecular weight of 573.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid is sourced from PubChem (CID 68791156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).