1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone

C27H27NO2 — CID 2108508

IUPAC1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCCn1c(-c2ccccc2)c(C(=O)COc2c(C)ccc(C)c2C)c2ccccc21
InChIInChI=1S/C27H27NO2/c1-5-28-23-14-10-9-13-22(23)25(26(28)21-11-7-6-8-12-21)24(29)17-30-27-19(3)16-15-18(2)20(27)4/h6-16H,5,17H2,1-4H3
InChIKeyRBALEWVENBUACV-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.52
Rot. Bonds6

About 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone

1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 2108508) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID2108508
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCCn1c(-c2ccccc2)c(C(=O)COc2c(C)ccc(C)c2C)c2ccccc21
InChIInChI=1S/C27H27NO2/c1-5-28-23-14-10-9-13-22(23)25(26(28)21-11-7-6-8-12-21)24(29)17-30-27-19(3)16-15-18(2)20(27)4/h6-16H,5,17H2,1-4H3
InChIKeyRBALEWVENBUACV-UHFFFAOYSA-N
XLogP6.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone (CID 2108508) is 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone is CCn1c(-c2ccccc2)c(C(=O)COc2c(C)ccc(C)c2C)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is RBALEWVENBUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-5-28-23-14-10-9-13-22(23)25(26(28)21-11-7-6-8-12-21)24(29)17-30-27-19(3)16-15-18(2)20(27)4/h6-16H,5,17H2,1-4H3.
What are the key properties of 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone?
1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 397.52 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-phenylindol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 2108508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).