1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,3'S,4'R,5'S)-5-bromo-1-methyl-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indole-3,2'-pyrrolidine]-3'-carbaldehyde

2.1.2 InChI

InChI=1S/C20H16BrF3N2O2/c1-26-15-8-7-12(21)9-13(15)19(18(26)28)14(10-27)16(11-5-3-2-4-6-11)17(25-19)20(22,23)24/h2-10,14,16-17,25H,1H3/t14-,16-,17-,19-/m0/s1

2.1.3 InChI Key

SJKGDNPIYYAYER-XPYUAMARSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=C(C=C2)Br)C3(C1=O)C(C(C(N3)C(F)(F)F)C4=CC=CC=C4)C=O

2.1.5 Isomeric SMILES

CN1C2=C(C=C(C=C2)Br)[C@@]3(C1=O)[C@H]([C@@H]([C@H](N3)C(F)(F)F)C4=CC=CC=C4)C=O

2.2 Create Date

2016-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆BrF₃N₂O₂
Molecular Weight	453.3 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	452.03472 g/mol
Monoisotopic Mass	452.03472 g/mol
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	639
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(R)-5-Bromo-3-[(1 -Methyl-2-Pyrrolidinyl)Methyl]-1 H-Indole

(R)-5-Bromo-3-[(1 -Methyl-2-Pyrrolidinyl)Methyl]-1 H-Indole

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