3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one

C26H23NO7 — CID 2955584

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)cc1OC
InChIInChI=1S/C26H23NO7/c1-31-21-9-7-16(11-23(21)32-2)14-27-19-6-4-3-5-18(19)26(30,25(27)29)13-20(28)17-8-10-22-24(12-17)34-15-33-22/h3-12,30H,13-15H2,1-2H3
InChIKeyCQUCWWGCWABTAJ-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.44
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 2955584) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
PubChem CID2955584
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)cc1OC
InChIInChI=1S/C26H23NO7/c1-31-21-9-7-16(11-23(21)32-2)14-27-19-6-4-3-5-18(19)26(30,25(27)29)13-20(28)17-8-10-22-24(12-17)34-15-33-22/h3-12,30H,13-15H2,1-2H3
InChIKeyCQUCWWGCWABTAJ-UHFFFAOYSA-N
XLogP3.44
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

3Hoi-BA-01
CID 5902454
N-Phenylethylcrinasiadine
CID 71452576
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2939973
4-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}butanenitrile
CID 2945676
3-[4-(1,3-benzodioxol-5-yl)-2-oxo-3-butenyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5733994
ethyl {3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 667132
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
CID 2950464
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-bromo-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 304906
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-6,7-dimethyl-1,3-dihydro-2H-indol-2-one
CID 2960921
3-(Benzo[d][1,3]dioxol-5-yl)-1-(3,4-difluorobenzyl)-3-hydroxyindolin-2-one
CID 12004191

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one (CID 2955584) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one is COc1ccc(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCO4)c3ccccc32)cc1OC.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is CQUCWWGCWABTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7/c1-31-21-9-7-16(11-23(21)32-2)14-27-19-6-4-3-5-18(19)26(30,25(27)29)13-20(28)17-8-10-22-24(12-17)34-15-33-22/h3-12,30H,13-15H2,1-2H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 461.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 2955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).