3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one

C27H22BrNO5 — CID 3791148

About 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one

3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one (PubChem CID 3791148) has the molecular formula C27H22BrNO5 and a molecular weight of 520.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
• PubChem CID: 3791148
• Molecular Formula: C27H22BrNO5
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.07
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
• SMILES: O=C(C=Cc1ccc2c(c1)OCO2)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
• InChI: InChI=1S/C27H22BrNO5/c28-20-8-10-23-22(15-20)27(32,26(31)29(23)13-12-18-4-2-1-3-5-18)16-21(30)9-6-19-7-11-24-25(14-19)34-17-33-24/h1-11,14-15,32H,12-13,16-17H2
• InChIKey: CRZHNKMOFIUKGX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	4.63
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 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one (CID 3791148) is 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one is O=C(C=Cc1ccc2c(c1)OCO2)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one?

The InChIKey is CRZHNKMOFIUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO5/c28-20-8-10-23-22(15-20)27(32,26(31)29(23)13-12-18-4-2-1-3-5-18)16-21(30)9-6-19-7-11-24-25(14-19)34-17-33-24/h1-11,14-15,32H,12-13,16-17H2.

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one?

3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one has a molecular weight of 520.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 3791148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).