(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one

C19H19NO2 — CID 139191748

IUPAC(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(c2cc(C)ccc2O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-4-11-19(15-12-13(2)9-10-17(15)21)14-7-5-6-8-16(14)20(3)18(19)22/h4-10,12,21H,1,11H2,2-3H3/t19-/m0/s1
InChIKeyXUPFUIDFGSAITI-IBGZPJMESA-N
MW293.37 g/mol
LogP3.54
Rot. Bonds3

About (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one

(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one (PubChem CID 139191748) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
PubChem CID139191748
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
SMILESC=CC[C@]1(c2cc(C)ccc2O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C19H19NO2/c1-4-11-19(15-12-13(2)9-10-17(15)21)14-7-5-6-8-16(14)20(3)18(19)22/h4-10,12,21H,1,11H2,2-3H3/t19-/m0/s1
InChIKeyXUPFUIDFGSAITI-IBGZPJMESA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.54
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

3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139255179
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
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
(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 139193545
3-benzyl-3-hydroxy-1,5-dimethylindol-2-one
CID 10912492
N-(1,5-dimethyl-2-oxo-3-phenylindol-3-yl)prop-2-enamide
CID 57380401
diethyl (2R)-1',5-dimethyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403714
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 806504
3-hydroxy-3-methyl-1-prop-2-enylindol-2-one
CID 177313716
10-[(9,10-dimethylacridin-9-yl)methyl]-2,7,9,9-tetramethylacridine
CID 166909608

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The IUPAC name of (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one (CID 139191748) is (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one.
What is the SMILES notation for (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The canonical SMILES for (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one is C=CC[C@]1(c2cc(C)ccc2O)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one?
The InChIKey is XUPFUIDFGSAITI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO2/c1-4-11-19(15-12-13(2)9-10-17(15)21)14-7-5-6-8-16(14)20(3)18(19)22/h4-10,12,21H,1,11H2,2-3H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one?
(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one has a molecular weight of 293.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one is sourced from PubChem (CID 139191748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).