3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

C28H29NO4 — CID 17172733

IUPAC3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cccc(OCCN2C(=O)C(O)(CC(=O)c3c(C)cc(C)cc3C)c3ccccc32)c1
InChIInChI=1S/C28H29NO4/c1-18-8-7-9-22(16-18)33-13-12-29-24-11-6-5-10-23(24)28(32,27(29)31)17-25(30)26-20(3)14-19(2)15-21(26)4/h5-11,14-16,32H,12-13,17H2,1-4H3
InChIKeyOPZQJPAPWNJLIH-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.81
Rot. Bonds7

About 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one

3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (PubChem CID 17172733) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
PubChem CID17172733
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
SMILESCc1cccc(OCCN2C(=O)C(O)(CC(=O)c3c(C)cc(C)cc3C)c3ccccc32)c1
InChIInChI=1S/C28H29NO4/c1-18-8-7-9-22(16-18)33-13-12-29-24-11-6-5-10-23(24)28(32,27(29)31)17-25(30)26-20(3)14-19(2)15-21(26)4/h5-11,14-16,32H,12-13,17H2,1-4H3
InChIKeyOPZQJPAPWNJLIH-UHFFFAOYSA-N
XLogP4.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one (CID 17172733) is 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is Cc1cccc(OCCN2C(=O)C(O)(CC(=O)c3c(C)cc(C)cc3C)c3ccccc32)c1.
What is the InChIKey of 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
The InChIKey is OPZQJPAPWNJLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18-8-7-9-22(16-18)33-13-12-29-24-11-6-5-10-23(24)28(32,27(29)31)17-25(30)26-20(3)14-19(2)15-21(26)4/h5-11,14-16,32H,12-13,17H2,1-4H3.
What are the key properties of 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one?
3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one has a molecular weight of 443.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(3-methylphenoxy)ethyl]-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 17172733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).