methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate

C30H32N4O6S — CID 59077580

About methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate

methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate (PubChem CID 59077580) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate
• PubChem CID: 59077580
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CS(=O)(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cc1
• InChI: InChI=1S/C30H32N4O6S/c1-18-26(31-19(2)27(18)29(36)34-13-11-33(3)12-14-34)16-24-23-15-22(9-10-25(23)32-28(24)35)41(38,39)17-20-5-7-21(8-6-20)30(37)40-4/h5-10,15-16,31H,11-14,17H2,1-4H3,(H,32,35)/b24-16-
• InChIKey: HRLPWEWWUKBPEC-JLPGSUDCSA-N
• XLogP: 3.27
• TPSA: 128.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate?

The IUPAC name of methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate (CID 59077580) is methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate.

What is the SMILES notation for methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate?

The canonical SMILES for methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)N4CCN(C)CC4)c2C)C(=O)N3)cc1.

What is the InChIKey of methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate?

The InChIKey is HRLPWEWWUKBPEC-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-18-26(31-19(2)27(18)29(36)34-13-11-33(3)12-14-34)16-24-23-15-22(9-10-25(23)32-28(24)35)41(38,39)17-20-5-7-21(8-6-20)30(37)40-4/h5-10,15-16,31H,11-14,17H2,1-4H3,(H,32,35)/b24-16-.

What are the key properties of methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate?

methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate has a molecular weight of 576.68 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 59077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).