3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one

C25H23NO5 — CID 17131946

IUPAC3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one
SMILESCc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21
InChIInChI=1S/C25H23NO5/c1-17-8-2-7-13-23(17)31-15-14-26-20-11-5-4-10-19(20)25(30,24(26)29)16-22(28)18-9-3-6-12-21(18)27/h2-13,27,30H,14-16H2,1H3
InChIKeyDBHNHBQDMDGCFX-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.59
Rot. Bonds7

About 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one

3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one (PubChem CID 17131946) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one
PubChem CID17131946
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one
SMILESCc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21
InChIInChI=1S/C25H23NO5/c1-17-8-2-7-13-23(17)31-15-14-26-20-11-5-4-10-19(20)25(30,24(26)29)16-22(28)18-9-3-6-12-21(18)27/h2-13,27,30H,14-16H2,1H3
InChIKeyDBHNHBQDMDGCFX-UHFFFAOYSA-N
XLogP3.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one (CID 17131946) is 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one is Cc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The InChIKey is DBHNHBQDMDGCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17-8-2-7-13-23(17)31-15-14-26-20-11-5-4-10-19(20)25(30,24(26)29)16-22(28)18-9-3-6-12-21(18)27/h2-13,27,30H,14-16H2,1H3.
What are the key properties of 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one has a molecular weight of 417.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-[2-(2-methylphenoxy)ethyl]indol-2-one is sourced from PubChem (CID 17131946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).