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

C12H22N2O — CID 81489176

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H22N2O/c1-2-13-9-12(15)14-8-7-10-5-3-4-6-11(10)14/h10-11,13H,2-9H2,1H3
InChIKeyAVYPRDSAWCROLD-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.39
Rot. Bonds3

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

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone (PubChem CID 81489176) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone
PubChem CID81489176
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H22N2O/c1-2-13-9-12(15)14-8-7-10-5-3-4-6-11(10)14/h10-11,13H,2-9H2,1H3
InChIKeyAVYPRDSAWCROLD-UHFFFAOYSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyclobutylpyrrolidin-1-yl)-2-(cyclopropylmethylamino)ethanone
CID 119765732
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)-2-methylpropan-1-one
CID 82747461
2-(ethylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 60686637
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]ethanone
CID 97080390
(2S)-2-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 124670441
1-(2-cyclopentylpyrrolidin-1-yl)-3-(ethylamino)butan-1-one
CID 62831470
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone (CID 81489176) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone is CCNCC(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone?
The InChIKey is AVYPRDSAWCROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-13-9-12(15)14-8-7-10-5-3-4-6-11(10)14/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone has a molecular weight of 210.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(ethylamino)ethanone is sourced from PubChem (CID 81489176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).