3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C31H31N3O4S — CID 69447045

About 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 69447045) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
• PubChem CID: 69447045
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
• SMILES: CNS(=O)(=O)c1ccc2c(c1)C(C1C(C)=C(c3cc4c5c(c3O)CCCN5CCC4)c3ccccc31)C(=O)N2
• InChI: InChI=1S/C31H31N3O4S/c1-17-26(24-15-18-7-5-13-34-14-6-10-22(29(18)34)30(24)35)20-8-3-4-9-21(20)27(17)28-23-16-19(39(37,38)32-2)11-12-25(23)33-31(28)36/h3-4,8-9,11-12,15-16,27-28,32,35H,5-7,10,13-14H2,1-2H3,(H,33,36)
• InChIKey: LITWFDCKHUSQBX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?

The IUPAC name of 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 69447045) is 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?

The canonical SMILES for 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)C(C1C(C)=C(c3cc4c5c(c3O)CCCN5CCC4)c3ccccc31)C(=O)N2.

What is the InChIKey of 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?

The InChIKey is LITWFDCKHUSQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-17-26(24-15-18-7-5-13-34-14-6-10-22(29(18)34)30(24)35)20-8-3-4-9-21(20)27(17)28-23-16-19(39(37,38)32-2)11-12-25(23)33-31(28)36/h3-4,8-9,11-12,15-16,27-28,32,35H,5-7,10,13-14H2,1-2H3,(H,33,36).

What are the key properties of 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?

3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 541.67 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2-methyl-1H-inden-1-yl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 69447045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).