3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one

C22H17NO4 — CID 54584554

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2
InChIKeyGIIGKQNSUMHKGM-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.20
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one

3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one (PubChem CID 54584554) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one
PubChem CID54584554
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2
InChIKeyGIIGKQNSUMHKGM-UHFFFAOYSA-N
XLogP3.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-bis(4-hydroxy-3-methoxyphenyl)-1,5-dimethyl-1,3-dihydro-2H-indol-2-one
CID 2907402
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
1''-Pentyl-6,7-dihydrospiro[indeno[5,6-d][1,3]dioxole-5,3''-indolin]-2''-one
CID 11998203
3-(Benzo[d][1,3]dioxol-5-yl)-1-(3,4-difluorobenzyl)-3-hydroxyindolin-2-one
CID 12004191
1-(4-Chlorobenzyl)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-hydroxyindolin-2-one
CID 12004194
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-pentylindolin-2-one
CID 12004337
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclopropylmethyl)-3-hydroxyindolin-2-one
CID 12004352
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indolin-2-one
CID 12004354
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindolin-2-one
CID 12004357
3-(Benzo[d][1,3]dioxol-5-yl)-1-hexyl-3-hydroxyindolin-2-one
CID 12004359
3-(Benzo[d][1,3]dioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindolin-2-one
CID 12004377
3-(Benzo[d][1,3]dioxol-5-yl)-1-(4-chlorobenzyl)-3-hydroxyindolin-2-one
CID 54580606

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one (CID 54584554) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one is O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one?
The InChIKey is GIIGKQNSUMHKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-21-22(25,16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)23(21)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one has a molecular weight of 359.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-3-hydroxyindol-2-one is sourced from PubChem (CID 54584554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).