1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone

C21H23NO2 — CID 21380818

IUPAC1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(CCOc2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C21H23NO2/c1-14-9-10-18(13-15(14)2)24-12-11-22-16(3)21(17(4)23)19-7-5-6-8-20(19)22/h5-10,13H,11-12H2,1-4H3
InChIKeyUHXXSYFWHHQAGM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.85
Rot. Bonds5

About 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone

1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone (PubChem CID 21380818) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone
PubChem CID21380818
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(CCOc2ccc(C)c(C)c2)c2ccccc12
InChIInChI=1S/C21H23NO2/c1-14-9-10-18(13-15(14)2)24-12-11-22-16(3)21(17(4)23)19-7-5-6-8-20(19)22/h5-10,13H,11-12H2,1-4H3
InChIKeyUHXXSYFWHHQAGM-UHFFFAOYSA-N
XLogP4.85
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone (CID 21380818) is 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone is CC(=O)c1c(C)n(CCOc2ccc(C)c(C)c2)c2ccccc12.
What is the InChIKey of 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone?
The InChIKey is UHXXSYFWHHQAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-9-10-18(13-15(14)2)24-12-11-22-16(3)21(17(4)23)19-7-5-6-8-20(19)22/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone?
1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone has a molecular weight of 321.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]ethanone is sourced from PubChem (CID 21380818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).