2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone

C18H25NO2 — CID 82752898

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN2CCC3CCCCC32)cc1
InChIInChI=1S/C18H25NO2/c1-2-21-16-9-7-15(8-10-16)18(20)13-19-12-11-14-5-3-4-6-17(14)19/h7-10,14,17H,2-6,11-13H2,1H3
InChIKeyOQJUHKYQMITDJX-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.53
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone (PubChem CID 82752898) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone
PubChem CID82752898
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN2CCC3CCCCC32)cc1
InChIInChI=1S/C18H25NO2/c1-2-21-16-9-7-15(8-10-16)18(20)13-19-12-11-14-5-3-4-6-17(14)19/h7-10,14,17H,2-6,11-13H2,1H3
InChIKeyOQJUHKYQMITDJX-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone with MolForge

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Related Compounds

2-(2,3-dimethylpiperidin-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 62123584
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
1-[2-(4-ethoxyphenyl)-2-oxoethyl]-N-methylpyrrolidine-2-carboxamide
CID 62037784
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 104967905
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 65319733
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
ethyl 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)prop-2-enoate
CID 82750632
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 82750333
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
1-(4-ethoxyphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114798437
1-(4-ethoxyphenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107228038

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone (CID 82752898) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CN2CCC3CCCCC32)cc1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone?
The InChIKey is OQJUHKYQMITDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-21-16-9-7-15(8-10-16)18(20)13-19-12-11-14-5-3-4-6-17(14)19/h7-10,14,17H,2-6,11-13H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone has a molecular weight of 287.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 82752898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).