4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide

C28H30N4O4S — CID 178048048

About 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide

4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide (PubChem CID 178048048) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
• PubChem CID: 178048048
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(N4CC5CCCNC5C4)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C28H30N4O4S/c29-37(35,36)23-13-9-21(10-14-23)28(34)24-5-1-2-6-26(24)32(27(28)33)16-19-7-11-22(12-8-19)31-17-20-4-3-15-30-25(20)18-31/h1-2,5-14,20,25,30,34H,3-4,15-18H2,(H2,29,35,36)
• InChIKey: CLECQZGGLRNCMR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide?

The IUPAC name of 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide (CID 178048048) is 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide?

The canonical SMILES for 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2(O)C(=O)N(Cc3ccc(N4CC5CCCNC5C4)cc3)c3ccccc32)cc1.

What is the InChIKey of 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide?

The InChIKey is CLECQZGGLRNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c29-37(35,36)23-13-9-21(10-14-23)28(34)24-5-1-2-6-26(24)32(27(28)33)16-19-7-11-22(12-8-19)31-17-20-4-3-15-30-25(20)18-31/h1-2,5-14,20,25,30,34H,3-4,15-18H2,(H2,29,35,36).

What are the key properties of 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide?

4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide is sourced from PubChem (CID 178048048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).