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

C10H18ClNO2 — CID 155858781

IUPACmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC2CCNC2C1.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;/h7-9,11H,2-6H2,1H3;1H
InChIKeyJSHSTYMJJIGSNU-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.36
Rot. Bonds1

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

methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride (PubChem CID 155858781) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride
PubChem CID155858781
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Namemethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC2CCNC2C1.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;/h7-9,11H,2-6H2,1H3;1H
InChIKeyJSHSTYMJJIGSNU-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride?
The IUPAC name of methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride (CID 155858781) is methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride is COC(=O)C1CCC2CCNC2C1.Cl.
What is the InChIKey of methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride?
The InChIKey is JSHSTYMJJIGSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;/h7-9,11H,2-6H2,1H3;1H.
What are the key properties of methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride?
methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylate;hydrochloride is sourced from PubChem (CID 155858781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).