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

C31H36N4O6S — CID 91026216

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

methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate (PubChem CID 91026216) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate
• PubChem CID: 91026216
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(=O)OC)c4)cc32)c1C
• InChI: InChI=1S/C31H36N4O6S/c1-6-35(7-2)14-13-32-30(37)28-19(3)27(33-20(28)4)17-25-24-16-23(11-12-26(24)34-29(25)36)42(39,40)18-21-9-8-10-22(15-21)31(38)41-5/h8-12,15-17,33H,6-7,13-14,18H2,1-5H3,(H,32,37)(H,34,36)
• InChIKey: OQZZAWGWWAZLIQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate?

The IUPAC name of methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate (CID 91026216) is methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate.

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

The canonical SMILES for methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(=O)OC)c4)cc32)c1C.

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

The InChIKey is OQZZAWGWWAZLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-6-35(7-2)14-13-32-30(37)28-19(3)27(33-20(28)4)17-25-24-16-23(11-12-26(24)34-29(25)36)42(39,40)18-21-9-8-10-22(15-21)31(38)41-5/h8-12,15-17,33H,6-7,13-14,18H2,1-5H3,(H,32,37)(H,34,36).

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

methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate has a molecular weight of 592.72 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 91026216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).