4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C28H29N3O6S — CID 6239506

About 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 6239506) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 6239506
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C28H29N3O6S/c1-4-30-26-10-9-23(38(35,36)29-11-13-37-14-12-29)17-24(26)25(27(30)32)16-21-15-18(2)31(19(21)3)22-7-5-20(6-8-22)28(33)34/h5-10,15-17H,4,11-14H2,1-3H3,(H,33,34)/b25-16-
• InChIKey: YIRORIDPUPOLAJ-XYGWBWBKSA-N
• XLogP: 3.72
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 6239506) is 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is YIRORIDPUPOLAJ-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-4-30-26-10-9-23(38(35,36)29-11-13-37-14-12-29)17-24(26)25(27(30)32)16-21-15-18(2)31(19(21)3)22-7-5-20(6-8-22)28(33)34/h5-10,15-17H,4,11-14H2,1-3H3,(H,33,34)/b25-16-.

What are the key properties of 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6239506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).