1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H31NO2 — CID 66471558

IUPAC1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCC(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H31NO2/c1-3-4-5-6-9-13(2)18-15-11-8-7-10-14(15)12-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyWYQVCWNLAWVCAU-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.06
Rot. Bonds7

About 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66471558) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66471558
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCC(C)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H31NO2/c1-3-4-5-6-9-13(2)18-15-11-8-7-10-14(15)12-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyWYQVCWNLAWVCAU-UHFFFAOYSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.06
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-pentan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470149
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469736
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471933
1-octan-2-ylpyrrolidine-2-carboxylic acid
CID 65056476
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxotetradecan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 57133643
7-heptan-2-yl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80558528
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470882

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66471558) is 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCCCCC(C)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is WYQVCWNLAWVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-4-5-6-9-13(2)18-15-11-8-7-10-14(15)12-16(18)17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66471558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).