1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone

C20H21NO2 — CID 951647

IUPAC1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-14-8-9-15(2)20(12-14)23-11-10-21-13-18(16(3)22)17-6-4-5-7-19(17)21/h4-9,12-13H,10-11H2,1-3H3
InChIKeyBWHWKECFLBBLFM-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.54
Rot. Bonds5

About 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone

1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone (PubChem CID 951647) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone
PubChem CID951647
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-14-8-9-15(2)20(12-14)23-11-10-21-13-18(16(3)22)17-6-4-5-7-19(17)21/h4-9,12-13H,10-11H2,1-3H3
InChIKeyBWHWKECFLBBLFM-UHFFFAOYSA-N
XLogP4.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone (CID 951647) is 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone is CC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12.
What is the InChIKey of 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone?
The InChIKey is BWHWKECFLBBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-8-9-15(2)20(12-14)23-11-10-21-13-18(16(3)22)17-6-4-5-7-19(17)21/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone?
1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]ethanone is sourced from PubChem (CID 951647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).