Basic information
- CAS
50332-34-8- Standard SMILES
O=C(c1cccc(Br)c1)C1CCCCc2[nH]c3cc4c(cc3c21)OCO4- InChIKey
AVRJJEHVUYNMGI-UHFFFAOYSA-N- Molecular formula
- C21H18BrNO3
- Average molar mass
- 412.3 g/mol
- Monoisotopic mass
- 411.04701
Names & identifiers
- Preferred name
- Cyclohepta(b)-1,3-dioxolo(4,5-f)indole, 5,6,7,8,9,10-hexahydro-5-(m-bromobenzoyl)-
- IUPAC
- (3-bromophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone
- English name
- 5,6,7,8,9,10-Hexahydro-5-(m-bromobenzoyl)cyclohepta[b]-1,3-dioxolo[4,5-f]indole
- Molecular formula
- C21H18BrNO3
- Molecular weight
- 412.28
Names & synonyms
BRN 103824050332-34-85-(3-Bromobenzoyl)-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-(m-bromobenzoyl)-RefChem:335040DTXSID40964617(3-Bromophenyl)(5,6,7,8,9,10-hexahydro-2H-cyclohepta[b][1,3]dioxolo[4,5-f]indol-10-yl)methanone5,6,7,8,9,10-Hexahydro-5-(m-bromobenzoyl)cyclohepta[b]-1,3-dioxolo[4,5-f]indoleMethanone, (3-bromophenyl)(7,8,9,10-tetrahydrocyclohepta[b]-1,3-dioxolo[4,5-f]indol-5(6H)-yl)-
Database identifiers
- CAS
50332-34-8- PubChem CID
- 39636
- DTXSID
DTXSID40964617
Properties
Computed structural properties
- XLogP
- 5.2
- 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
- 543
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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