3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C26H25NO4 — CID 3747127

IUPAC3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H25NO4/c1-3-31-21-14-12-20(13-15-21)24(28)16-26(30)22-6-4-5-7-23(22)27(25(26)29)17-19-10-8-18(2)9-11-19/h4-15,30H,3,16-17H2,1-2H3
InChIKeyJUJHXEJYIQNVKV-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.40
Rot. Bonds7

About 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 3747127) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID3747127
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C26H25NO4/c1-3-31-21-14-12-20(13-15-21)24(28)16-26(30)22-6-4-5-7-23(22)27(25(26)29)17-19-10-8-18(2)9-11-19/h4-15,30H,3,16-17H2,1-2H3
InChIKeyJUJHXEJYIQNVKV-UHFFFAOYSA-N
XLogP4.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 29445827
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
1-[(2,6-dichlorophenyl)methyl]-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17088446
3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-pentylphenyl)ethyl]indol-2-one
CID 163207332
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
(3R)-3-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 7106531
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2915280
1-benzyl-5-chloro-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3306555
(3R)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 797964

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 3747127) is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is CCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is JUJHXEJYIQNVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-31-21-14-12-20(13-15-21)24(28)16-26(30)22-6-4-5-7-23(22)27(25(26)29)17-19-10-8-18(2)9-11-19/h4-15,30H,3,16-17H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 415.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 3747127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).