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

C21H21NO4 — CID 17078138

IUPAC3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-14(2)13-22-18-10-5-4-9-17(18)21(25,20(22)24)12-19(23)15-7-6-8-16(11-15)26-3/h4-11,25H,1,12-13H2,2-3H3
InChIKeyBHKMAAXCOCRXCG-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.08
Rot. Bonds6

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

3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one (PubChem CID 17078138) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one
PubChem CID17078138
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-14(2)13-22-18-10-5-4-9-17(18)21(25,20(22)24)12-19(23)15-7-6-8-16(11-15)26-3/h4-11,25H,1,12-13H2,2-3H3
InChIKeyBHKMAAXCOCRXCG-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255704
(3R)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255705
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1320074
(3S)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 7680395
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
(3R)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 40899465
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 41138575
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2910365
methyl 2-[(3S)-3-hydroxy-2-oxo-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-1-yl]acetate
CID 7281577
(3R)-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 95244773

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one (CID 17078138) is 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one is C=C(C)CN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one?
The InChIKey is BHKMAAXCOCRXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(2)13-22-18-10-5-4-9-17(18)21(25,20(22)24)12-19(23)15-7-6-8-16(11-15)26-3/h4-11,25H,1,12-13H2,2-3H3.
What are the key properties of 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one?
3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one is sourced from PubChem (CID 17078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).