1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one

C20H21NO2 — CID 162398531

IUPAC1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H21NO2/c1-14(2)12-20(23)17-11-15(3)9-10-18(17)21(19(20)22)13-16-7-5-4-6-8-16/h4-11,23H,1,12-13H2,2-3H3
InChIKeyWOEIEZKBTGIBMT-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.70
Rot. Bonds4

About 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one

1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one (PubChem CID 162398531) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
PubChem CID162398531
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C20H21NO2/c1-14(2)12-20(23)17-11-15(3)9-10-18(17)21(19(20)22)13-16-7-5-4-6-8-16/h4-11,23H,1,12-13H2,2-3H3
InChIKeyWOEIEZKBTGIBMT-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6-chloro-3-hydroxy-3-(2-methylprop-2-enyl)indol-2-one
CID 162398533
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444630
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671
1-benzyl-3-hydroxy-5-methyl-3-(2H-tetrazol-5-ylmethyl)indol-2-one
CID 127035746
(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
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914
(3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444645
3-hydroxy-1-[(3-methylphenyl)methyl]-3-phenacylindol-2-one
CID 3598775
1-[(2-ethoxyphenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 6499625

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one (CID 162398531) is 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one is C=C(C)CC1(O)C(=O)N(Cc2ccccc2)c2ccc(C)cc21.
What is the InChIKey of 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one?
The InChIKey is WOEIEZKBTGIBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)12-20(23)17-11-15(3)9-10-18(17)21(19(20)22)13-16-7-5-4-6-8-16/h4-11,23H,1,12-13H2,2-3H3.
What are the key properties of 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one?
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one has a molecular weight of 307.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one is sourced from PubChem (CID 162398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).