3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one

C22H25NO2 — CID 139255179

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CCC1(c2cc(C(C)(C)C)ccc2O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-6-13-22(16-9-7-8-10-18(16)23(5)20(22)25)17-14-15(21(2,3)4)11-12-19(17)24/h6-12,14,24H,1,13H2,2-5H3
InChIKeyFRMTWZNVBQWECN-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.53
Rot. Bonds3

About 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one

3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one (PubChem CID 139255179) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
PubChem CID139255179
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CCC1(c2cc(C(C)(C)C)ccc2O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H25NO2/c1-6-13-22(16-9-7-8-10-18(16)23(5)20(22)25)17-14-15(21(2,3)4)11-12-19(17)24/h6-12,14,24H,1,13H2,2-5H3
InChIKeyFRMTWZNVBQWECN-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.53
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

(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139191748
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
(3S)-1-methyl-3-[(3S)-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-3-prop-2-enylindol-2-one
CID 102235966
(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 139193545
2-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)acetamide
CID 11402284
(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
CID 124861499
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1,3-dimethylindol-2-one
CID 102369022
3-benzoyl-1-benzyl-5-tert-butyl-3-prop-2-enylindol-2-one
CID 164667931
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
CID 134947646
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
3-(5-tert-butyl-1,3-dimethyl-2-oxoindol-3-yl)-2,2-dimethylpropanenitrile
CID 132558232

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one (CID 139255179) is 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one is C=CCC1(c2cc(C(C)(C)C)ccc2O)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The InChIKey is FRMTWZNVBQWECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-6-13-22(16-9-7-8-10-18(16)23(5)20(22)25)17-14-15(21(2,3)4)11-12-19(17)24/h6-12,14,24H,1,13H2,2-5H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one?
3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one is sourced from PubChem (CID 139255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).