Basic information
- CAS
50332-36-0- Standard SMILES
Cc1ccc(C(=O)C2CCCCc3[nH]c4cc5c(cc4c32)OCO5)cc1- InChIKey
PIFRCHBZYGGBTB-UHFFFAOYSA-N- Molecular formula
- C22H21NO3
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.15214353
Names & identifiers
- Preferred name
- Cyclohepta(b)-1,3-dioxolo(4,5-f)indole, 5,6,7,8,9,10-hexahydro-5-(p-toluoyl)-
- IUPAC
- 13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-methylphenyl)methanone
- English name
- 5,6,7,8,9,10-Hexahydro-5-(4-methylbenzoyl)cyclohepta[b]-1,3-dioxolo[4,5-f]indole
- Molecular formula
- C22H21NO3
- Molecular weight
- 347.41
Names & synonyms
BRN 103385250332-36-05-(p-Toluoyl)-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-(4-methylbenzoyl)-CYCLOHEPTA(b)-1,3-DIOXOLO(4,5-f)INDOLE, 5,6,7,8,9,10-HEXAHYDRO-5-(p-TOLUOYL)-RefChem:335046DTXSID60964619(5,6,7,8,9,10-Hexahydro-2H-cyclohepta[b][1,3]dioxolo[4,5-f]indol-10-yl)(4-methylphenyl)methanone5,6,7,8,9,10-Hexahydro-5-(4-methylbenzoyl)cyclohepta[b]-1,3-dioxolo[4,5-f]indoleMethanone, (4-methylphenyl)(7,8,9,10-tetrahydrocyclohepta[b]-1,3-dioxolo[4,5-f]indol-5(6H)-yl)-
Database identifiers
- CAS
50332-36-0- PubChem CID
- 39638
- DTXSID
DTXSID60964619
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Boiling point
- 471.2 · 471.2±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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