3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one

C25H21NO6 — CID 17131930

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one (PubChem CID 17131930) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
• PubChem CID: 17131930
• Molecular Formula: C25H21NO6
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.14
• IUPAC Name: 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
• SMILES: O=C(CC1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21NO6/c27-21(17-10-11-22-23(14-17)32-16-31-22)15-25(29)19-8-4-5-9-20(19)26(24(25)28)12-13-30-18-6-2-1-3-7-18/h1-11,14,29H,12-13,15-16H2
• InChIKey: DAEBGMIQFSJBCD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one?

The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one (CID 17131930) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one.

What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one?

The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one is O=C(CC1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one?

The InChIKey is DAEBGMIQFSJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c27-21(17-10-11-22-23(14-17)32-16-31-22)15-25(29)19-8-4-5-9-20(19)26(24(25)28)12-13-30-18-6-2-1-3-7-18/h1-11,14,29H,12-13,15-16H2.

What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one?

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one has a molecular weight of 431.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one is sourced from PubChem (CID 17131930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).