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Also known as: 61535-47-5, Schembl12113038, Dtxsid601157000, Benzyl (r)-(1-hydroxy-3-(1h-indol-3-yl)propan-2-yl)carbamate, Benzyl n-[(2r)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]carbamate, Phenylmethyl n-[(1r)-2-hydroxy-1-(1h-indol-3-ylmethyl)ethyl]carbamate
Molecular Formula
C19H20N2O3
Molecular Weight
324.4  g/mol
InChI Key
LUYGYUGZSGMKOX-MRXNPFEDSA-N

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 Weight 324.4 g/mol
Molecular Formula C19H20N2O3
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area74.4
Heavy Atom Count24
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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