5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one

C31H29Cl2N3O5S — CID 68791012

About 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 68791012) has the molecular formula C31H29Cl2N3O5S and a molecular weight of 626.56 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 68791012
• Molecular Formula: C31H29Cl2N3O5S
• Molecular Weight: 626.56 g/mol
• Exact Mass: 625.12
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one
• SMILES: O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2C1=Cc1[nH]c2c(c1CCC(=O)N1CCCC1)C(=O)CCC2
• InChI: InChI=1S/C31H29Cl2N3O5S/c32-23-5-3-6-24(33)22(23)17-42(40,41)18-9-11-25-20(15-18)21(31(39)35-25)16-27-19(10-12-29(38)36-13-1-2-14-36)30-26(34-27)7-4-8-28(30)37/h3,5-6,9,11,15-16,34H,1-2,4,7-8,10,12-14,17H2,(H,35,39)
• InChIKey: VZJWCJXWGPBJTH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one (CID 68791012) is 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2C1=Cc1[nH]c2c(c1CCC(=O)N1CCCC1)C(=O)CCC2.

What is the InChIKey of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is VZJWCJXWGPBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O5S/c32-23-5-3-6-24(33)22(23)17-42(40,41)18-9-11-25-20(15-18)21(31(39)35-25)16-27-19(10-12-29(38)36-13-1-2-14-36)30-26(34-27)7-4-8-28(30)37/h3,5-6,9,11,15-16,34H,1-2,4,7-8,10,12-14,17H2,(H,35,39).

What are the key properties of 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 626.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[4-oxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,5,6,7-tetrahydroindol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 68791012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).