1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone

C21H21NO2 — CID 10403677

IUPAC1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
SMILESC=CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1
InChIInChI=1S/C21H21NO2/c1-5-12-24-18-10-11-20-19(13-18)21(16(4)23)15(3)22(20)17-8-6-14(2)7-9-17/h5-11,13H,1,12H2,2-4H3
InChIKeyIIHPVGXIQGHZEO-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.01
Rot. Bonds5

About 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone

1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone (PubChem CID 10403677) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
PubChem CID10403677
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
SMILESC=CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1
InChIInChI=1S/C21H21NO2/c1-5-12-24-18-10-11-20-19(13-18)21(16(4)23)15(3)22(20)17-8-6-14(2)7-9-17/h5-11,13H,1,12H2,2-4H3
InChIKeyIIHPVGXIQGHZEO-UHFFFAOYSA-N
XLogP5.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-ethoxyphenyl)-2-methyl-5-prop-2-enoxyindole-3-carboxylate
CID 2076805
2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10432787
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
CID 711025
1-[[2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxyacetyl]amino]-3-phenylthiourea
CID 10005646
1-[5-[(5-anilino-1,3,4-oxadiazol-2-yl)methoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 10026869
2-[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10321292
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
ethyl 5-[2-(dimethylamino)ethoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 23768342
1-[5-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604789
1-[5-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604782
1-[5-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279297

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone (CID 10403677) is 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone is C=CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1.
What is the InChIKey of 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone?
The InChIKey is IIHPVGXIQGHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-5-12-24-18-10-11-20-19(13-18)21(16(4)23)15(3)22(20)17-8-6-14(2)7-9-17/h5-11,13H,1,12H2,2-4H3.
What are the key properties of 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone?
1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone has a molecular weight of 319.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone is sourced from PubChem (CID 10403677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).