(3Z)-5-[(2,5-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 59077521

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

(3Z)-5-[(2,5-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 59077521) has the molecular formula C32H34Cl2N4O4S and a molecular weight of 641.62 g/mol. Its IUPAC name is (3Z)-5-[(2,5-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: (3Z)-5-[(2,5-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: 59077521
• Molecular Formula: C32H34Cl2N4O4S
• Molecular Weight: 641.62 g/mol
• Exact Mass: 640.17
• IUPAC Name: (3Z)-5-[(2,5-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=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cc(Cl)ccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-13-5-6-23(38)17-37-11-3-4-12-37)16-26-25-15-24(8-10-28(25)36-31(26)39)43(41,42)18-21-14-22(33)7-9-27(21)34/h7-10,14-16,23,35H,3-6,11-13,17-18H2,1-2H3,(H,36,39)/b26-16-/t23-/m0/s1
• InChIKey: NQCDFCQLQQQIJM-DGMIEQENSA-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 (3Z)-5-[(2,5-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 (3Z)-5-[(2,5-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 59077521) is (3Z)-5-[(2,5-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 (3Z)-5-[(2,5-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 (3Z)-5-[(2,5-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=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cc(Cl)ccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of (3Z)-5-[(2,5-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 NQCDFCQLQQQIJM-DGMIEQENSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-13-5-6-23(38)17-37-11-3-4-12-37)16-26-25-15-24(8-10-28(25)36-31(26)39)43(41,42)18-21-14-22(33)7-9-27(21)34/h7-10,14-16,23,35H,3-6,11-13,17-18H2,1-2H3,(H,36,39)/b26-16-/t23-/m0/s1.

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

(3Z)-5-[(2,5-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 (3Z)-5-[(2,5-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 59077521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).