Basic information
- CAS
106464-24-8- Standard SMILES
C=CC[C@H]1CC[C@@H](CC(=O)OCC)c2[nH]c3c(CC)cccc3c21- InChIKey
CCBNJIRTSXFNHY-HOTGVXAUSA-N- Molecular formula
- C21H27NO2
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.2041791
Overview
structure given in first source
Names & identifiers
- Preferred name
- AY 30068
- IUPAC
- ethyl 2-[(1S,4R)-8-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetate
- English name
- 1H-Carbazole-1-acetic acid, 1,8-diethyl-2,3,4,9-tetrahydro-4-(2-propen yl)-, cis-
- Molecular formula
- C21H27NO2
- Molecular weight
- 325.45
Names & synonyms
106464-24-8AY 300681H-Carbazole-1-acetic acid, 1,8-diethyl-2,3,4,9-tetrahydro-4-(2-propenyl)-, cis-AY-30068AY-30,068RefChem:115870ethyl 2-[(1S,4R)-8-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetateCHEMBL1614635DTXSID60910010Ethyl [(1S,4R)-8-ethyl-4-(prop-2-en-1-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetateEthyl [8-ethyl-4-(prop-2-en-1-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetate1H-Carbazole-1-acetic acid, 1,8-diethyl-2,3,4,9-tetrahydro-4-(2-propen yl)-, cis-
Database identifiers
- CAS
106464-24-8- PubChem CID
- 129336
- DTXSID
DTXSID60910010- ChEMBL
CHEMBL1614635
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Boiling point
- 526.836 · 526.836±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.089 · 1.089±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.653 · 4.653±0.10(predicted)
Chemistry & industry
Applications
DescriptionAY 30068 is a tetrahydrocarbazole analgesic drug.
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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