octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C17H31NO2 — CID 63540162

IUPACoctyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-6-9-12-20-17(19)16-13-14-10-7-8-11-15(14)18-16/h14-16,18H,2-13H2,1H3
InChIKeyJGCCEYISOGICLH-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.81
Rot. Bonds8

About octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 63540162) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameoctyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID63540162
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameoctyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C17H31NO2/c1-2-3-4-5-6-9-12-20-17(19)16-13-14-10-7-8-11-15(14)18-16/h14-16,18H,2-13H2,1H3
InChIKeyJGCCEYISOGICLH-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate with MolForge

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Related Compounds

butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112
6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 89081509
2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103284237
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
octyl (2R)-piperidine-2-carboxylate
CID 11096763
hexyl azocane-2-carboxylate
CID 114239843
N,N-dibutyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43125964
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
heptyl pyrrolidine-2-carboxylate
CID 14777077
N-(1-methoxyhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119330337
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206

Frequently Asked Questions

What is the IUPAC name of octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 63540162) is octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is CCCCCCCCOC(=O)C1CC2CCCCC2N1.
What is the InChIKey of octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is JGCCEYISOGICLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-2-3-4-5-6-9-12-20-17(19)16-13-14-10-7-8-11-15(14)18-16/h14-16,18H,2-13H2,1H3.
What are the key properties of octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 63540162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).