Basic information
- CAS
31401-55-5- Standard SMILES
Cc1c(C)n2c3c(cccc13)CC2- InChIKey
HMDZEAHDWNDDRP-UHFFFAOYSA-N- Molecular formula
- C12H13N
- Average molar mass
- 171.24 g/mol
- Monoisotopic mass
- 171.10479942
Names & identifiers
- Preferred name
- 1,7-Dimethylene-2,3-dimethylindole
- IUPAC
- 2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
- English name
- 1,2-Dihydro-4,5-dimethylpyrrolo[3,2,1-hi]indole
- Molecular formula
- C12H13N
- Molecular weight
- 171.24
Names & synonyms
1,7-Dimethylene-2,3-dimethylindole31401-55-51,2-Dihydro-4,5-dimethylpyrrolo[3,2,1-hi]indole4,5-Dimethyl-1,2-dihydropyrrolo[3,2,1-hi]indoleMLS000765926CHEMBL1595977HMDZEAHDWNDDRP-UHFFFAOYSA-NDTXSID301321527HMS2673B24STK049749AKOS0006294661,7-ETHYLENE-2,3-DIMETHYLINDOLE
Show more names
SMR0002796324,5-Dimethyl-1,2-dihydropyrrolo[3,2,1-hi]indole #Pyrrolo[3,2,1-hi]indole, 1,2-dihydro-4,5-dimethyl-2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
Database identifiers
- CAS
31401-55-5- PubChem CID
- 598481
- DTXSID
DTXSID301321527- ChEMBL
CHEMBL1595977- Nikkaji
- J47.153D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Solubility0.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 118 · 118-120 °C(Solv: ethanol (64-17-5))
- Boiling point
- 331 · 331.0±11.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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