Basic information
- CAS
73168-54-4- Standard SMILES
C=CC(C=O)C(CC1NCCc2c1[nH]c1ccccc21)C(=CO)C(=O)OC- InChIKey
ZNZYKNKBJPZETN-UHFFFAOYSA-N- Molecular formula
- C21H24N2O4
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.17360725
Overview
Methyl (alphaZ,betaS,1S)-beta-(1-formyl-2-propen-1-yl)-2,3,4,9-tetrahydro-alpha-(hydroxymethylene)-1H-pyrido[3,4-b]indole-1-butanoate has been reported in Catharanthus roseus with data available.
Names & identifiers
- Preferred name
- methyl 4-formyl-2-(hydroxymethylidene)-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)hex-5-enoate
- IUPAC
- methyl 4-formyl-2-(hydroxymethylidene)-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)hex-5-enoate
Names & synonyms
DTXSID10110542873168-54-4Methyl (I+/-Z,I(2)S,1S)-I(2)-(1-formyl-2-propen-1-yl)-2,3,4,9-tetrahydro-I+/--(hydroxymethylene)-1H-pyrido[3,4-b]indole-1-butanoate
Database identifiers
- CAS
73168-54-4- PubChem CID
- 4490616
- DTXSID
DTXSID101105428
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 591
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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