(2S,3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylic acid
Basic information
- CAS
89105-38-4- Standard SMILES
O=C(O)[C@@H]1C[C@@H]2CCC=C[C@@H]2N1- InChIKey
ZYJLQIFSQDFEQU-FXQIFTODSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
Names & identifiers
- Preferred name
- (2S,3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylic acid
- IUPAC
- (2S,3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indole-2-carboxylic acid
- English name
- 1H-Indole-2-carboxylicacid,2,3,3a,4,5,7a-hexahydro-,[2S-(2-alpha-,3a-bta-,7a-bta-)]-(9CI)
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
1H-Indole-2-carboxylic acid, 2,3,3a,4,5,7a-hexahydro-, [2S-(2α,3aβ,7aβ)]- (9CI)1H-Indole-2-carboxylicacid,2,3,3a,4,5,7a-hexahydro-,[2S-(2-alpha-,3a-bta-,7a-bta-)]-(9CI)
Database identifiers
- CAS
89105-38-4
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 225
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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