2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C19H23NO3 — CID 87309114

IUPAC2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1CC2C(O)CCCC2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3
InChIKeyHGSJXXYKGLTXQV-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.97
Rot. Bonds

About 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 87309114) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Name2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID87309114
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1CC2C(O)CCCC2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3
InChIKeyHGSJXXYKGLTXQV-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate 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 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 87309114) is 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is C#CC1CC2C(O)CCCC2N1C(=O)OC.Cc1cc2ccc1-2.
What is the InChIKey of 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is HGSJXXYKGLTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C7H6/c1-3-8-7-9-10(5-4-6-11(9)14)13(8)12(15)16-2;1-5-4-6-2-3-7(5)6/h1,8-11,14H,4-7H2,2H3;2-4H,1H3.
What are the key properties of 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbicyclo[2.2.0]hexa-1,3,5-triene;methyl 2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 87309114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).