3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one

C25H22FNO5 — CID 3724477

IUPAC3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3
InChIKeyYTUXUQKLNFDICM-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.85
Rot. Bonds7

About 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one

3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 3724477) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID3724477
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1
InChIInChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3
InChIKeyYTUXUQKLNFDICM-UHFFFAOYSA-N
XLogP3.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one (CID 3724477) is 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is YTUXUQKLNFDICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-31-18-10-11-19(23(13-18)32-2)22(28)14-25(30)20-8-3-4-9-21(20)27(24(25)29)15-16-6-5-7-17(26)12-16/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one?
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 435.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 3724477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).