4-benzyl-1-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid
Basic information
- Standard SMILES
CCC1(CC(=O)O)OCC(Cc2ccccc2)c2c1[nH]c1ccccc21- InChIKey
BUUODSZYUAZDIF-UHFFFAOYSA-N- Molecular formula
- C22H23NO3
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.1677936
Names & identifiers
- Preferred name
- 4-benzyl-1-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid
- IUPAC
- 2-(4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Names & synonyms
103024-44-8BUUODSZYUAZDIF-UHFFFAOYSA-NSCHEMBL8809284CHEMBL2218910NS001205414-benzyl-1-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetic Acid
Database identifiers
- PubChem CID
- 60618
- ChEMBL
CHEMBL2218910- Nikkaji
- J3.067.409J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 504
Related reactions
4 records
Compound notes
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