(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate

C30H35ClN4O4S — CID 159942249

About (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate

(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate (PubChem CID 159942249) has the molecular formula C30H35ClN4O4S and a molecular weight of 583.15 g/mol. Its IUPAC name is (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate.

Molecular Properties

• Compound Name: (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate
• PubChem CID: 159942249
• Molecular Formula: C30H35ClN4O4S
• Molecular Weight: 583.15 g/mol
• Exact Mass: 582.21
• IUPAC Name: (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)=O)c1C(=O)N1CCN(C)CC1.O
• InChI: InChI=1S/C30H33ClN4O3S.H2O/c1-19-27(30(37)35-15-13-34(2)14-16-35)23(7-5-17-39(3)38)26(32-19)18-24-28-22(20-9-11-21(31)12-10-20)6-4-8-25(28)33-29(24)36;/h4,6,8-12,18,32H,5,7,13-17H2,1-3H3,(H,33,36);1H2/b24-18-
• InChIKey: FFKUBVGCOWTFNF-XWASNXTISA-N
• XLogP: 4.01
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.15
LogP ≤ 5	4.01
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)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate?

The IUPAC name of (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate (CID 159942249) is (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate.

What is the SMILES notation for (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate?

The canonical SMILES for (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate is Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)=O)c1C(=O)N1CCN(C)CC1.O.

What is the InChIKey of (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate?

The InChIKey is FFKUBVGCOWTFNF-XWASNXTISA-N. The full InChI is InChI=1S/C30H33ClN4O3S.H2O/c1-19-27(30(37)35-15-13-34(2)14-16-35)23(7-5-17-39(3)38)26(32-19)18-24-28-22(20-9-11-21(31)12-10-20)6-4-8-25(28)33-29(24)36;/h4,6,8-12,18,32H,5,7,13-17H2,1-3H3,(H,33,36);1H2/b24-18-;.

What are the key properties of (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate?

(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate has a molecular weight of 583.15 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate is sourced from PubChem (CID 159942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).