3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester

Molecule structure of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester (CAS NO.629664-81-9):

IUPAC Name: Ppropan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Molecular Weight: 438.466466 [g/mol]
Molecular Formula: C₂₅H₂₄F₂N₂O₃ 
Index of Refraction: 1.6
Molar Refractivity: 117.61 cm³
Molar Volume: 343.638 cm³
Surface Tension: 47.684 dyne/cm
Density: 1.276 g/cm³
Flash Point: 327.121 °C
Enthalpy of Vaporization: 91.541 kJ/mol
Boiling Point: 617.283 °C at 760 mmHg
XLogP3-AA: 5.1
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Exact Mass: 438.175499
MonoIsotopic Mass: 438.175499
Topological Polar Surface Area: 62.4
Heavy Atom Count: 32
Canonical SMILES: CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
InChI: InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey of 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester (CAS NO.629664-81-9): INASOKQDNHHMRE-UHFFFAOYSA-N

 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester (CAS NO.629664-81-9) is also called Propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate ; Fxr 450 ; Turofexorate isopropyl ; Turofexorate isopropyl [usan] ; Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino(4,5-b)indole-5- carboxylate .