(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid

C21H24N2O5S — CID 126618212

About (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid

(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid (PubChem CID 126618212) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid
• PubChem CID: 126618212
• Molecular Formula: C21H24N2O5S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.14
• IUPAC Name: (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid
• SMILES: COc1cccc(S(=O)(=O)N2CCc3cc(/C=C(/C(=O)O)C(C)(C)C)cnc32)c1
• InChI: InChI=1S/C21H24N2O5S/c1-21(2,3)18(20(24)25)11-14-10-15-8-9-23(19(15)22-13-14)29(26,27)17-7-5-6-16(12-17)28-4/h5-7,10-13H,8-9H2,1-4H3,(H,24,25)/b18-11-
• InChIKey: QZIGHUSTJVHPQB-WQRHYEAKSA-N
• XLogP: 3.36
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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 (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid?

The IUPAC name of (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid (CID 126618212) is (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid is COc1cccc(S(=O)(=O)N2CCc3cc(/C=C(/C(=O)O)C(C)(C)C)cnc32)c1.

What is the InChIKey of (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid?

The InChIKey is QZIGHUSTJVHPQB-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-21(2,3)18(20(24)25)11-14-10-15-8-9-23(19(15)22-13-14)29(26,27)17-7-5-6-16(12-17)28-4/h5-7,10-13H,8-9H2,1-4H3,(H,24,25)/b18-11-.

What are the key properties of (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid?

(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid has a molecular weight of 416.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 126618212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).