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

C25H21NO5 — CID 3696835

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO5/c27-21(18-10-11-22-23(14-18)31-16-30-22)15-25(29)19-8-4-5-9-20(19)26(24(25)28)13-12-17-6-2-1-3-7-17/h1-11,14,29H,12-13,15-16H2
InChIKeyWECLRVHTLBFMSO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.47
Rot. Bonds6

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

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (PubChem CID 3696835) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
PubChem CID3696835
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H21NO5/c27-21(18-10-11-22-23(14-18)31-16-30-22)15-25(29)19-8-4-5-9-20(19)26(24(25)28)13-12-17-6-2-1-3-7-17/h1-11,14,29H,12-13,15-16H2
InChIKeyWECLRVHTLBFMSO-UHFFFAOYSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131930
3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 2908541
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 42558789
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244804
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 42559576
3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2908247
(3S)-3-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 1162536
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909744

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (CID 3696835) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The InChIKey is WECLRVHTLBFMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c27-21(18-10-11-22-23(14-18)31-16-30-22)15-25(29)19-8-4-5-9-20(19)26(24(25)28)13-12-17-6-2-1-3-7-17/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-phenylethyl)indol-2-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylethyl)indol-2-one is sourced from PubChem (CID 3696835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).