methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride

C10H18ClNO2 — CID 45358493

IUPACmethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=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/t7-,8-,9-;/m0./s1
InChIKeyAJVPKXUASPJHGJ-YWUTZLAHSA-N
MW219.71 g/mol
LogP1.50
Rot. Bonds1

About methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride

methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride (PubChem CID 45358493) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
PubChem CID45358493
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Namemethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl
InChIInChI=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/t7-,8-,9-;/m0./s1
InChIKeyAJVPKXUASPJHGJ-YWUTZLAHSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride (CID 45358493) is methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.Cl.
What is the InChIKey of methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride?
The InChIKey is AJVPKXUASPJHGJ-YWUTZLAHSA-N. The full InChI is 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/t7-,8-,9-;/m0./s1.
What are the key properties of methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride?
methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 45358493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).