Hapalindole Q
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Basic information
- CAS
106928-29-4- Standard SMILES
C=C[C@@]1(C)CC[C@@H](C(=C)C)[C@H](c2c[nH]c3ccccc23)[C@H]1N=C=S- InChIKey
PPHWDUZMWNUINO-NOOVBMIQSA-N- Molecular formula
- C21H24N2S
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.16601995
Overview
Hapalindole Q is a monoterpenoid.
Names & identifiers
- Preferred name
- Hapalindole Q
- IUPAC
- 3-[(1R,2R,3R,6R)-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
- English name
- 3-[(1R)-3β-Ethenyl-2β-isothiocyanato-3-methyl-6β-(1-methylethenyl)cyclohexane-1α-yl]-1H-indole
- Molecular formula
- C21H24N2S
- Molecular weight
- 336.5
Names & synonyms
Hapalindole Q106928-29-4DTXSID0010461163-[(1R,2R,3R,6R)-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole3-((1R,2R,3R,6R)-3-ethenyl-2-isothiocyanato-3-methyl-6-prop-1-en-2-ylcyclohexyl)-1H-indole(-)-Hapalindole QRefChem:145224DTXCID201527994SCHEMBL30600024CHEBI:201745Hapalindole D-1',2'-diepimer2β-(1H-Indole-3-yl)-3α-isopropenyl-6α-ethenyl-6-methylcyclohexane-1α-yl isothiocyanate
Show more names
3-[(1R)-3β-Ethenyl-2β-isothiocyanato-3-methyl-6β-(1-methylethenyl)cyclohexane-1α-yl]-1H-indole(+)-3-[(1R)-3β-Ethenyl-2β-isothiocyanato-3-methyl-6β-(1-methylethenyl)cyclohexan-1α-yl]-1H-indole(+)-3-[(1R)-3β-Ethenyl-2β-isothiocyanato-3-methyl-6β-(1-methylethenyl)cyclohexane-1α-yl]-1H-indole
Database identifiers
- CAS
106928-29-4- PubChem CID
- 10246418
- DTXSID
DTXSID001046116- ChEBI
CHEBI:201745- Nikkaji
- J147.296H
Properties
Computed structural propertiesFilling in
- XLogP
- 7.1
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 550
Physicochemical properties
- Boiling point
- 500.145 · 500.145±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.103 · 1.103±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 17.143 · 17.143±0.30(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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