4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid

C29H31N4O6S+ — CID 59077604

About 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid

4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid (PubChem CID 59077604) has the molecular formula C29H31N4O6S+ and a molecular weight of 563.66 g/mol. Its IUPAC name is 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
• PubChem CID: 59077604
• Molecular Formula: C29H31N4O6S+
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.20
• IUPAC Name: 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(=O)O)cc4)cc32)c(C)c1C(=O)N1CC[NH+](C)CC1
• InChI: InChI=1S/C29H30N4O6S/c1-17-25(30-18(2)26(17)28(35)33-12-10-32(3)11-13-33)15-23-22-14-21(8-9-24(22)31-27(23)34)40(38,39)16-19-4-6-20(7-5-19)29(36)37/h4-9,14-15,30H,10-13,16H2,1-3H3,(H,31,34)(H,36,37)/p+1/b23-15-
• InChIKey: COINQZIOVLSFOB-HAHDFKILSA-O
• XLogP: 1.77
• TPSA: 141.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
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 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid?

The IUPAC name of 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid (CID 59077604) is 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid.

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

The canonical SMILES for 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(=O)O)cc4)cc32)c(C)c1C(=O)N1CC[NH+](C)CC1.

What is the InChIKey of 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid?

The InChIKey is COINQZIOVLSFOB-HAHDFKILSA-O. The full InChI is InChI=1S/C29H30N4O6S/c1-17-25(30-18(2)26(17)28(35)33-12-10-32(3)11-13-33)15-23-22-14-21(8-9-24(22)31-27(23)34)40(38,39)16-19-4-6-20(7-5-19)29(36)37/h4-9,14-15,30H,10-13,16H2,1-3H3,(H,31,34)(H,36,37)/p+1/b23-15-.

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

4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid has a molecular weight of 563.66 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 59077604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).