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

C13H23NO2 — CID 82753304

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
SMILESO=C(CCCCO)N1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c15-10-4-3-7-13(16)14-9-8-11-5-1-2-6-12(11)14/h11-12,15H,1-10H2
InChIKeyATNAMLHTIKWWCW-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.94
Rot. Bonds4

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

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one (PubChem CID 82753304) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
PubChem CID82753304
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
SMILESO=C(CCCCO)N1CCC2CCCCC21
InChIInChI=1S/C13H23NO2/c15-10-4-3-7-13(16)14-9-8-11-5-1-2-6-12(11)14/h11-12,15H,1-10H2
InChIKeyATNAMLHTIKWWCW-UHFFFAOYSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(6-oxo-3,3a,4,5,7,7a-hexahydro-2H-indol-1-yl)pentane-1,5-dione
CID 66794873
2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 82753440
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one (CID 82753304) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one is O=C(CCCCO)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one?
The InChIKey is ATNAMLHTIKWWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c15-10-4-3-7-13(16)14-9-8-11-5-1-2-6-12(11)14/h11-12,15H,1-10H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.94, 4 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)-5-hydroxypentan-1-one is sourced from PubChem (CID 82753304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).