1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one

C21H23NO4 — CID 2944698

IUPAC1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-4-13-22-17-11-7-6-10-16(17)21(25,20(22)24)14-18(23)15-9-5-8-12-19(15)26-2/h5-12,25H,3-4,13-14H2,1-2H3
InChIKeyOSRLLZHUMQPIFA-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.30
Rot. Bonds7

About 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one

1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one (PubChem CID 2944698) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
PubChem CID2944698
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCCCCN1C(=O)C(O)(CC(=O)c2ccccc2OC)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-3-4-13-22-17-11-7-6-10-16(17)21(25,20(22)24)14-18(23)15-9-5-8-12-19(15)26-2/h5-12,25H,3-4,13-14H2,1-2H3
InChIKeyOSRLLZHUMQPIFA-UHFFFAOYSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one (CID 2944698) is 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one is CCCCN1C(=O)C(O)(CC(=O)c2ccccc2OC)c2ccccc21.
What is the InChIKey of 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is OSRLLZHUMQPIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-4-13-22-17-11-7-6-10-16(17)21(25,20(22)24)14-18(23)15-9-5-8-12-19(15)26-2/h5-12,25H,3-4,13-14H2,1-2H3.
What are the key properties of 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one?
1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 353.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 2944698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).