(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride

C17H22ClNO — CID 67123078

IUPAC(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride
SMILESC#CN1CC[C@@H]2[C@H]1CCC[C@@H]2O.Cc1cc2ccc1-2.Cl
InChIInChI=1S/C10H15NO.C7H6.ClH/c1-2-11-7-6-8-9(11)4-3-5-10(8)12;1-5-4-6-2-3-7(5)6;/h1,8-10,12H,3-7H2;2-4H,1H3;1H/t8-,9-,10+;;/m1../s1
InChIKeyOZINJOLJRCLEJI-XYSAUEOZSA-N
MW291.82 g/mol
LogP3.21
Rot. Bonds

About (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride

(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride (PubChem CID 67123078) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride.

Molecular Properties

Compound Name(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride
PubChem CID67123078
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride
SMILESC#CN1CC[C@@H]2[C@H]1CCC[C@@H]2O.Cc1cc2ccc1-2.Cl
InChIInChI=1S/C10H15NO.C7H6.ClH/c1-2-11-7-6-8-9(11)4-3-5-10(8)12;1-5-4-6-2-3-7(5)6;/h1,8-10,12H,3-7H2;2-4H,1H3;1H/t8-,9-,10+;;/m1../s1
InChIKeyOZINJOLJRCLEJI-XYSAUEOZSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride?
The IUPAC name of (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride (CID 67123078) is (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride.
What is the SMILES notation for (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride?
The canonical SMILES for (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride is C#CN1CC[C@@H]2[C@H]1CCC[C@@H]2O.Cc1cc2ccc1-2.Cl.
What is the InChIKey of (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride?
The InChIKey is OZINJOLJRCLEJI-XYSAUEOZSA-N. The full InChI is InChI=1S/C10H15NO.C7H6.ClH/c1-2-11-7-6-8-9(11)4-3-5-10(8)12;1-5-4-6-2-3-7(5)6;/h1,8-10,12H,3-7H2;2-4H,1H3;1H/t8-,9-,10+;;/m1../s1.
What are the key properties of (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride?
(3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-1-ethynyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-ol;2-methylbicyclo[2.2.0]hexa-1,3,5-triene;hydrochloride is sourced from PubChem (CID 67123078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).