1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole

C58H51BBrN3O7S2 — CID 159632535

About 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole

1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole (PubChem CID 159632535) has the molecular formula C58H51BBrN3O7S2 and a molecular weight of 1056.91 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole
• PubChem CID: 159632535
• Molecular Formula: C58H51BBrN3O7S2
• Molecular Weight: 1056.91 g/mol
• Exact Mass: 1055.24
• IUPAC Name: 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole
• SMILES: C1CCOC1.O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.OB(O)c1ccccc1.c1ccc(-c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C20H15NO2S.C14H10BrNO2S.C14H11N.C6H7BO2.C4H8O/c22-24(23,17-11-5-2-6-12-17)21-15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-15H;1-10H;1-10,15H;1-5,8-9H;1-4H2
• InChIKey: MPHSFBDHNMLKGQ-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 143.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.91
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole?

The IUPAC name of 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole (CID 159632535) is 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole.

What is the SMILES notation for 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole?

The canonical SMILES for 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole is C1CCOC1.O=S(=O)(c1ccccc1)n1cc(-c2ccccc2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.OB(O)c1ccccc1.c1ccc(-c2c[nH]c3ccccc23)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole?

The InChIKey is MPHSFBDHNMLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S.C14H10BrNO2S.C14H11N.C6H7BO2.C4H8O/c22-24(23,17-11-5-2-6-12-17)21-15-19(16-9-3-1-4-10-16)18-13-7-8-14-20(18)21;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-15H;1-10H;1-10,15H;1-5,8-9H;1-4H2.

What are the key properties of 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole?

1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole has a molecular weight of 1056.91 g/mol, XLogP of 12.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-phenylindole;oxolane;phenylboronic acid;3-phenyl-1H-indole is sourced from PubChem (CID 159632535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).