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2D Structure
Also known as: 885340-13-6, 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile, Schembl526322, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile, 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile
Molecular Formula
C25H30F3N3O3
Molecular Weight
477.5  g/mol
InChI Key
BJOFTYXQHZTKMG-GOSISDBHSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile
2.1.2 InChI
InChI=1S/C25H30F3N3O3/c1-18(30-8-12-33-22-5-2-3-6-23(22)34-17-25(26,27)28)13-19-14-20-7-10-31(9-4-11-32)24(20)21(15-19)16-29/h2-3,5-6,14-15,18,30,32H,4,7-13,17H2,1H3/t18-/m1/s1
2.1.3 InChI Key
BJOFTYXQHZTKMG-GOSISDBHSA-N
2.1.4 Canonical SMILES
CC(CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
2.1.5 Isomeric SMILES
C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 885340-13-6

2. 1-(3-hydroxypropyl)-5-[(2r)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carbonitrile

3. Schembl526322

4. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]-ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

5. 1-(3-hydroxypropyl)-5-[(2r)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1h-indole-7-carbonitrile

6. 1-(3-hydroxypropyl)-5-[(2r)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]indoline-7-carbonitrile

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 477.5 g/mol
Molecular Formula C25H30F3N3O3
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass477.22392631 g/mol
Monoisotopic Mass477.22392631 g/mol
Topological Polar Surface Area77.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1