An official website of the United States government

methyl octahydro-1H-indole-2-carboxylate hydrochloride

PubChem CID
42937516
Structure
methyl octahydro-1H-indole-2-carboxylate hydrochloride_small.png
methyl octahydro-1H-indole-2-carboxylate hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • methyl octahydro-1H-indole-2-carboxylate hydrochloride
  • 195878-03-6
  • methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
  • AKOS026745208
  • BS-45351
Molecular Weight
219.71 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-07-20
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
methyl octahydro-1H-indole-2-carboxylate hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Oic(3axi,7axi)-OMe.HCl
Sequence
X
IUPAC
octahydroindole-2-carboxylic acid methyl ester hydrochloride

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C10H17NO2.ClH/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9;/h7-9,11H,2-6H2,1H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

AJVPKXUASPJHGJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

COC(=O)C1CC2CCCCC2N1.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H18ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
219.71 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
219.1026065 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
219.1026065 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
38.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
205
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Chemical Vendors

7 Information Sources

CONTENTS