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

C30H34N4O6S — CID 59077563

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

3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid (PubChem CID 59077563) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
• PubChem CID: 59077563
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(=O)O)c4)cc32)c1C
• InChI: InChI=1S/C30H34N4O6S/c1-5-34(6-2)13-12-31-29(36)27-18(3)26(32-19(27)4)16-24-23-15-22(10-11-25(23)33-28(24)35)41(39,40)17-20-8-7-9-21(14-20)30(37)38/h7-11,14-16,32H,5-6,12-13,17H2,1-4H3,(H,31,36)(H,33,35)(H,37,38)/b24-16-
• InChIKey: HBEYHBDAWQRUMH-JLPGSUDCSA-N
• XLogP: 3.87
• TPSA: 148.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid?

The IUPAC name of 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid (CID 59077563) is 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid.

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

The canonical SMILES for 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(C(=O)O)c4)cc32)c1C.

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

The InChIKey is HBEYHBDAWQRUMH-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-5-34(6-2)13-12-31-29(36)27-18(3)26(32-19(27)4)16-24-23-15-22(10-11-25(23)33-28(24)35)41(39,40)17-20-8-7-9-21(14-20)30(37)38/h7-11,14-16,32H,5-6,12-13,17H2,1-4H3,(H,31,36)(H,33,35)(H,37,38)/b24-16-.

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

3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid has a molecular weight of 578.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 59077563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).