1676-74-0

1 2D Structure

1676-74-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidine-2,5-dione

2.1.2 InChI

InChI=1S/C12H10N2O3/c15-11-10(14-12(16)17-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H,14,16)/t10-/m0/s1

2.1.3 InChI Key

PZEKHTMDKRBNKY-JTQLQIEISA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CN2)CC3C(=O)OC(=O)N3

2.1.5 Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)OC(=O)N3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1676-74-0

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀N₂O₃
Molecular Weight	230.22 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.2
Heavy Atom Count	17
Formal Charge	0
Complexity	345
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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