6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)

C63H62BBrN6O5 — CID 160775476

About 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)

6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one) (PubChem CID 160775476) has the molecular formula C63H62BBrN6O5 and a molecular weight of 1073.94 g/mol. Its IUPAC name is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one).

Molecular Properties

• Compound Name: 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
• PubChem CID: 160775476
• Molecular Formula: C63H62BBrN6O5
• Molecular Weight: 1073.94 g/mol
• Exact Mass: 1072.41
• IUPAC Name: 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
• SMILES: C/C=C(/C)B(O)O.C/C=C(/C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.C/C=C(/C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21
• InChI: InChI=1S/2C21H20N2O.C17H13BrN2O.C4H9BO2/c2*1-4-14(2)15-5-6-17-13-23(21(24)19(17)12-15)18-7-8-20-16(11-18)9-10-22(20)3;1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21;1-3-4(2)5(6)7/h2*4-12H,13H2,1-3H3;2-9H,10H2,1H3;3,6-7H,1-2H3/b2*14-4-;;4-3-
• InChIKey: RZWRDVYJSLUUJW-KMGXAUTPSA-N
• XLogP: 13.59
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.94
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?

The IUPAC name of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one) (CID 160775476) is 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one).

What is the SMILES notation for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?

The canonical SMILES for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one) is C/C=C(/C)B(O)O.C/C=C(/C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.C/C=C(/C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(Br)cc4C3=O)ccc21.

What is the InChIKey of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?

The InChIKey is RZWRDVYJSLUUJW-KMGXAUTPSA-N. The full InChI is InChI=1S/2C21H20N2O.C17H13BrN2O.C4H9BO2/c2*1-4-14(2)15-5-6-17-13-23(21(24)19(17)12-15)18-7-8-20-16(11-18)9-10-22(20)3;1-19-7-6-11-8-14(4-5-16(11)19)20-10-12-2-3-13(18)9-15(12)17(20)21;1-3-4(2)5(6)7/h2*4-12H,13H2,1-3H3;2-9H,10H2,1H3;3,6-7H,1-2H3/b2*14-4-;;4-3-.

What are the key properties of 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one)?

6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one) has a molecular weight of 1073.94 g/mol, XLogP of 13.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;[(E)-but-2-en-2-yl]boronic acid;bis(6-[(Z)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one) is sourced from PubChem (CID 160775476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).