2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride

C9H14ClNO2 — CID 69115968

IUPAC2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC2CCCC=C2N1
InChIInChI=1S/C9H13NO2.ClH/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h4,6,8,10H,1-3,5H2,(H,11,12);1H
InChIKeyNHTUVDMYRGGOGK-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.54
Rot. Bonds1

About 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride

2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 69115968) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID69115968
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CC2CCCC=C2N1
InChIInChI=1S/C9H13NO2.ClH/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h4,6,8,10H,1-3,5H2,(H,11,12);1H
InChIKeyNHTUVDMYRGGOGK-UHFFFAOYSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride (CID 69115968) is 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CC2CCCC=C2N1.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is NHTUVDMYRGGOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.ClH/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;/h4,6,8,10H,1-3,5H2,(H,11,12);1H.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride?
2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 203.67 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69115968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).