CAS 61535-47-5

1 2D Structure

CAS 61535-47-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C19H20N2O3/c22-12-16(10-15-11-20-18-9-5-4-8-17(15)18)21-19(23)24-13-14-6-2-1-3-7-14/h1-9,11,16,20,22H,10,12-13H2,(H,21,23)/t16-/m1/s1

2.1.3 InChI Key

LUYGYUGZSGMKOX-MRXNPFEDSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=CC=CC=C32)CO

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC(=O)N[C@H](CC2=CNC3=CC=CC=C32)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61535-47-5

2. Schembl12113038

3. Dtxsid601157000

4. Benzyl (r)-(1-hydroxy-3-(1h-indol-3-yl)propan-2-yl)carbamate

5. Benzyl N-[(2r)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]carbamate

6. Phenylmethyl N-[(1r)-2-hydroxy-1-(1h-indol-3-ylmethyl)ethyl]carbamate

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₀N₂O₃
Molecular Weight	324.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	74.4
Heavy Atom Count	24
Formal Charge	0
Complexity	398
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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