5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C32H34Cl2N4O4S — CID 90803000

About 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 90803000) has the molecular formula C32H34Cl2N4O4S and a molecular weight of 641.62 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 90803000
• Molecular Formula: C32H34Cl2N4O4S
• Molecular Weight: 641.62 g/mol
• Exact Mass: 640.17
• IUPAC Name: 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(Cl)c4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C32H34Cl2N4O4S/c1-19-28(35-20(2)29(19)32(40)38-14-6-8-22(38)17-37-12-3-4-13-37)16-25-24-15-23(10-11-27(24)36-31(25)39)43(41,42)18-21-7-5-9-26(33)30(21)34/h5,7,9-11,15-16,22,35H,3-4,6,8,12-14,17-18H2,1-2H3,(H,36,39)/t22-/m0/s1
• InChIKey: XGHJMKQBYSLGHR-QFIPXVFZSA-N
• XLogP: 6.11
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	6.11
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-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 90803000) is 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(Cl)c4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is XGHJMKQBYSLGHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4S/c1-19-28(35-20(2)29(19)32(40)38-14-6-8-22(38)17-37-12-3-4-13-37)16-25-24-15-23(10-11-27(24)36-31(25)39)43(41,42)18-21-7-5-9-26(33)30(21)34/h5,7,9-11,15-16,22,35H,3-4,6,8,12-14,17-18H2,1-2H3,(H,36,39)/t22-/m0/s1.

What are the key properties of 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 641.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90803000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).