Basic information
- CAS
37646-31-4- Standard SMILES
Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)/C=C\c1ccccc1)OCO3- InChIKey
BAOWVODWXXCRBH-UHFFFAOYSA-N- Molecular formula
- C21H17NO5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.11067264
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 6-methyl-5-(1-oxo-3-phenyl-2-propenyl)-
- IUPAC
- 2-[6-methyl-5-[(Z)-3-phenylprop-2-enoyl]-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
- English name
- 6-Methyl-5-(1-oxo-3-phenyl-2-propenyl)-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C21H17NO5
- Molecular weight
- 363.36
Names & synonyms
37646-31-45H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 6-methyl-5-(1-oxo-3-phenyl-2-propenyl)-RefChem:10733941-Cinnamoyl-2-methyl-5,6-methylenedioxy-3-indolylacetic acidBRN 1043833ID-16196-Methyl-5-(1-oxo-3-phenyl-2-propenyl)-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid6-Methyl-5-(1-oxo-3-phenyl-2-propenyl)-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
Database identifiers
- CAS
37646-31-4- PubChem CID
- 6434232
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 599
Physicochemical properties
- Boiling point
- 505.51 · 505.510±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.34 · 1.340±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.118 · 4.118±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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