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

C30H33ClN4O3S — CID 59989638

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

(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59989638) has the molecular formula C30H33ClN4O3S and a molecular weight of 565.14 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.

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
• PubChem CID: 59989638
• Molecular Formula: C30H33ClN4O3S
• Molecular Weight: 565.14 g/mol
• Exact Mass: 564.20
• 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
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)=O)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C30H33ClN4O3S/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)/b24-18-
• InChIKey: OBAJLFKSPJZUHL-MOHJPFBDSA-N
• XLogP: 4.83
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.14
LogP ≤ 5	4.83
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?

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 (CID 59989638) 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.

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?

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 is Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(CCCS(C)=O)c1C(=O)N1CCN(C)CC1.

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?

The InChIKey is OBAJLFKSPJZUHL-MOHJPFBDSA-N. The full InChI is InChI=1S/C30H33ClN4O3S/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)/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?

(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 565.14 g/mol, XLogP of 4.83, 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 is sourced from PubChem (CID 59989638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).