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

C16H21NO2 — CID 82380236

IUPAC1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
SMILESO=C(O)C1CCC2CCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H21NO2/c18-16(19)14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)
InChIKeyUVDMRNBFKISQFC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.76
Rot. Bonds3

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

1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid (PubChem CID 82380236) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
PubChem CID82380236
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
SMILESO=C(O)C1CCC2CCN(Cc3ccccc3)C2C1
InChIInChI=1S/C16H21NO2/c18-16(19)14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19)
InChIKeyUVDMRNBFKISQFC-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
(3aR,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-amine
CID 162367950
(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 18717968
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
CID 54289810
2-(6-phenylhexyl)-2-azabicyclo[3.1.0]hexane
CID 175956808

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid?
The IUPAC name of 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid (CID 82380236) is 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid is O=C(O)C1CCC2CCN(Cc3ccccc3)C2C1.
What is the InChIKey of 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid?
The InChIKey is UVDMRNBFKISQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,18,19).
What are the key properties of 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid?
1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid is sourced from PubChem (CID 82380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).