1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one

C12H22N2O — CID 82746414

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

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one (PubChem CID 82746414) 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)-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
PubChem CID82746414
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
SMILESCNCCC(=O)N1CCC2CCCCC21
InChIInChI=1S/C12H22N2O/c1-13-8-6-12(15)14-9-7-10-4-2-3-5-11(10)14/h10-11,13H,2-9H2,1H3
InChIKeyIBBZZLJBCSDFMK-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-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
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)-2-(ethylamino)ethanone
CID 81489176
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635
1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60946958
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-butan-2-ylurea
CID 66794806
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(methylamino)propan-1-one
CID 115559774
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one (CID 82746414) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one is CNCCC(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one?
The InChIKey is IBBZZLJBCSDFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-13-8-6-12(15)14-9-7-10-4-2-3-5-11(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)-3-(methylamino)propan-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one 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)-3-(methylamino)propan-1-one is sourced from PubChem (CID 82746414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).