Basic information
- CAS
50332-35-9- Standard SMILES
O=C(c1ccccc1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4- InChIKey
JEUAOYYGKANFDL-UHFFFAOYSA-N- Molecular formula
- C21H19NO3
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.13649347
Names & identifiers
- Preferred name
- Cyclohepta(b)-1,3-dioxolo(4,5-f)indole, 5,6,7,8,9,10-hexahydro-5-benzoyl-
- IUPAC
- 13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl(phenyl)methanone
- English name
- 5,6,7,8,9,10-Hexahydro-5-benzoylcyclohepta[b]-1,3-dioxolo[4,5-f]indole
- Molecular formula
- C21H19NO3
- Molecular weight
- 333.38
Names & synonyms
BRN 103178350332-35-95-Benzoyl-5,6,7,8,9,10-hexahydrocyclohepta(b)-1,3-dioxolo(4,5-f)indoleCYCLOHEPTA(b)-1,3-DIOXOLO(4,5-f)INDOLE, 5,6,7,8,9,10-HEXAHYDRO-5-BENZOYL-RefChem:335047DTXSID00964618(5,6,7,8,9,10-Hexahydro-2H-cyclohepta[b][1,3]dioxolo[4,5-f]indol-10-yl)(phenyl)methanone5,6,7,8,9,10-Hexahydro-5-benzoylcyclohepta[b]-1,3-dioxolo[4,5-f]indoleMethanone, phenyl(7,8,9,10-tetrahydrocyclohepta[b]-1,3-dioxolo[4,5-f]indol-5(6H)-yl)-
Database identifiers
- CAS
50332-35-9- PubChem CID
- 39637
- DTXSID
DTXSID00964618
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 448.7 · 448.7±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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