1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,7-dichloro-3-[2-(4-cyclopropylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

2.1.2 InChI

InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24)

2.1.3 InChI Key

ZWHNLSHDLKIXOG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1C2=CC=C(C=C2)C(=O)CC3(C4=C(C=CC(=C4NC3=O)Cl)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tk216

2. 1903783-48-1

3. (-)-tk216

4. 4,7-dichloro-3-[2-(4-cyclopropylphenyl)-2-oxoethyl]-3-hydroxy-1h-indol-2-one

5. 1903783-78-7

6. Schembl17669249

7. Glxc-26018

8. Nsc831147

9. S9718

10. Tk-216

11. Nsc-831147

12. Hy-122903

13. Cs-0090240

14. 4,7-dichloro-3-[2-(4-cyclopropylphenyl)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1h-indol-2-one

2.3 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₅Cl₂NO₃
Molecular Weight	376.2 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	375.0428987 g/mol
Monoisotopic Mass	375.0428987 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	559
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

TK216