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

C26H23NO7 — CID 95244804

IUPAC(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
SMILESCOc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C26H23NO7/c1-31-21-8-4-5-9-22(21)32-13-12-27-19-7-3-2-6-18(19)26(30,25(27)29)15-20(28)17-10-11-23-24(14-17)34-16-33-23/h2-11,14,30H,12-13,15-16H2,1H3/t26-/m0/s1
InChIKeyQRZIUNAIBCEDTH-SANMLTNESA-N
MW461.47 g/mol
LogP3.31
Rot. Bonds8

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

(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one (PubChem CID 95244804) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
PubChem CID95244804
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
SMILESCOc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C26H23NO7/c1-31-21-8-4-5-9-22(21)32-13-12-27-19-7-3-2-6-18(19)26(30,25(27)29)15-20(28)17-10-11-23-24(14-17)34-16-33-23/h2-11,14,30H,12-13,15-16H2,1H3/t26-/m0/s1
InChIKeyQRZIUNAIBCEDTH-SANMLTNESA-N
XLogP3.31
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131930
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244773
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 95244780
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 45259112
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244798
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244802
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 45259116
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
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 (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one?
The IUPAC name of (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one (CID 95244804) is (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one.
What is the SMILES notation for (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one?
The canonical SMILES for (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one is COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one?
The InChIKey is QRZIUNAIBCEDTH-SANMLTNESA-N. The full InChI is InChI=1S/C26H23NO7/c1-31-21-8-4-5-9-22(21)32-13-12-27-19-7-3-2-6-18(19)26(30,25(27)29)15-20(28)17-10-11-23-24(14-17)34-16-33-23/h2-11,14,30H,12-13,15-16H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one?
(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one has a molecular weight of 461.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one is sourced from PubChem (CID 95244804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).