(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine

C34H42Cl2N4O2S — CID 144981772

About (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine

(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine (PubChem CID 144981772) has the molecular formula C34H42Cl2N4O2S and a molecular weight of 641.71 g/mol. Its IUPAC name is (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine
• PubChem CID: 144981772
• Molecular Formula: C34H42Cl2N4O2S
• Molecular Weight: 641.71 g/mol
• Exact Mass: 640.24
• IUPAC Name: (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine
• SMILES: CC.CN1CCCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1
• InChI: InChI=1S/C27H25Cl2N3O2S.C5H11N.C2H6/c1-15-24(30-16(2)25(15)27(34)32-10-3-4-11-32)13-19-18-12-17(8-9-23(18)31-26(19)33)35-14-20-21(28)6-5-7-22(20)29;1-6-4-2-3-5-6;1-2/h5-9,12-13,30H,3-4,10-11,14H2,1-2H3,(H,31,33);2-5H2,1H3;1-2H3/b19-13-
• InChIKey: WSTNQIOGCGGGNK-SJNXHXLPSA-N
• XLogP: 8.70
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine?

The IUPAC name of (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine (CID 144981772) is (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine.

What is the SMILES notation for (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine?

The canonical SMILES for (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine is CC.CN1CCCC1.Cc1[nH]c(/C=C2\C(=O)Nc3ccc(SCc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1.

What is the InChIKey of (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine?

The InChIKey is WSTNQIOGCGGGNK-SJNXHXLPSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S.C5H11N.C2H6/c1-15-24(30-16(2)25(15)27(34)32-10-3-4-11-32)13-19-18-12-17(8-9-23(18)31-26(19)33)35-14-20-21(28)6-5-7-22(20)29;1-6-4-2-3-5-6;1-2/h5-9,12-13,30H,3-4,10-11,14H2,1-2H3,(H,31,33);2-5H2,1H3;1-2H3/b19-13-;;.

What are the key properties of (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine?

(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine has a molecular weight of 641.71 g/mol, XLogP of 8.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine is sourced from PubChem (CID 144981772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).