Methyl 4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Basic information
- CAS
883802-44-6- Standard SMILES
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1c[nH]c2ccccc12- InChIKey
HYISLMYYKFAVGX-UHFFFAOYSA-N- Molecular formula
- C22H24N2O3
- Average molar mass
- 364.4 g/mol
- Monoisotopic mass
- 364.17869263
Names & identifiers
- Preferred name
- Methyl 4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
- IUPAC
- methyl 4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
- English name
- 3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-, methyl ester
- Molecular formula
- C22H24N2O3
- Molecular weight
- 364.44
Names & synonyms
Methyl 4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylateOprea1_336367AKOS024326122ST50449148methyl 4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylatemethyl 4-(1h-indole-3-yl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxoquinoline-3-carboxylate3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4-(1H-indol-3-yl)-2,7,7-trimethyl-5-oxo-, methyl ester
Database identifiers
- CAS
883802-44-6- PubChem CID
- 4187900
- EC Number
- 158-337-5
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 734
Physicochemical properties
- Melting point
- 182 · 182-184 °C
- Boiling point
- 565.3 · 565.3±50.0 °C(predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)
- pka
- 16.51 · 16.51±0.30(predicted)
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