[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate

C20H19NO4 — CID 711025

IUPAC[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C20H19NO4/c1-12-20(13(2)22)18-11-17(25-14(3)23)9-10-19(18)21(12)15-5-7-16(24-4)8-6-15/h5-11H,1-4H3
InChIKeyKDDORHXQXXHQRZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.08
Rot. Bonds4

About [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate

[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate (PubChem CID 711025) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
PubChem CID711025
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C20H19NO4/c1-12-20(13(2)22)18-11-17(25-14(3)23)9-10-19(18)21(12)15-5-7-16(24-4)8-6-15/h5-11H,1-4H3
InChIKeyKDDORHXQXXHQRZ-UHFFFAOYSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
CID 3773744
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
2-[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10321292
1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
CID 10403677
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
(3-carbonochloridoyl-1,2-dimethylindol-5-yl) acetate
CID 86672895
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10432787
[1-(4-ethoxyphenyl)-5-methoxy-2-methylindol-3-yl]-morpholin-4-ylmethanone
CID 23611477
1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279298
1-[4-acetyl-1-(4-methoxyphenyl)-5-methyl-2-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 138961557

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The IUPAC name of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate (CID 711025) is [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate.
What is the SMILES notation for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The canonical SMILES for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate is COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1.
What is the InChIKey of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
The InChIKey is KDDORHXQXXHQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-20(13(2)22)18-11-17(25-14(3)23)9-10-19(18)21(12)15-5-7-16(24-4)8-6-15/h5-11H,1-4H3.
What are the key properties of [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate?
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate has a molecular weight of 337.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] acetate is sourced from PubChem (CID 711025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).