(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride

C9H16ClNO3 — CID 134147745

IUPAC(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H]2[C@@H](O)CCC[C@H]2N1
InChIInChI=1S/C9H15NO3.ClH/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13;/h5-8,10-11H,1-4H2,(H,12,13);1H/t5-,6-,7+,8+;/m1./s1
InChIKeyUOQARZQIAIXWFV-VOTWZCNTSA-N
MW221.68 g/mol
LogP0.38
Rot. Bonds1

About (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride

(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 134147745) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID134147745
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H]2[C@@H](O)CCC[C@H]2N1
InChIInChI=1S/C9H15NO3.ClH/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13;/h5-8,10-11H,1-4H2,(H,12,13);1H/t5-,6-,7+,8+;/m1./s1
InChIKeyUOQARZQIAIXWFV-VOTWZCNTSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride (CID 134147745) is (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H]2[C@@H](O)CCC[C@H]2N1.
What is the InChIKey of (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is UOQARZQIAIXWFV-VOTWZCNTSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13;/h5-8,10-11H,1-4H2,(H,12,13);1H/t5-,6-,7+,8+;/m1./s1.
What are the key properties of (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride?
(2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 134147745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).