5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one

C26H22BrNO5 — CID 17077822

About 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one

5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one (PubChem CID 17077822) has the molecular formula C26H22BrNO5 and a molecular weight of 508.37 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
• PubChem CID: 17077822
• Molecular Formula: C26H22BrNO5
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.07
• IUPAC Name: 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one
• SMILES: Cc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C26H22BrNO5/c1-16-3-2-4-17(11-16)15-28-21-7-6-19(27)13-20(21)26(31,25(28)30)14-22(29)18-5-8-23-24(12-18)33-10-9-32-23/h2-8,11-13,31H,9-10,14-15H2,1H3
• InChIKey: QSZHCKHUBGTBCR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?

The IUPAC name of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one (CID 17077822) is 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one.

What is the SMILES notation for 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?

The canonical SMILES for 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one is Cc1cccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3cc(Br)ccc32)c1.

What is the InChIKey of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?

The InChIKey is QSZHCKHUBGTBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO5/c1-16-3-2-4-17(11-16)15-28-21-7-6-19(27)13-20(21)26(31,25(28)30)14-22(29)18-5-8-23-24(12-18)33-10-9-32-23/h2-8,11-13,31H,9-10,14-15H2,1H3.

What are the key properties of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one?

5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one has a molecular weight of 508.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-[(3-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 17077822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).