1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-oxo-6,7-dihydro-5H-indole-1-carboxylate

2.1.2 InChI

InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h7-8H,4-6H2,1-3H3

2.1.3 InChI Key

XRYXQDYFSBOZFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C=CC2=C1CCCC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 877170-76-8

2. Tert-butyl 4-oxo-6,7-dihydro-5h-indole-1-carboxylate

3. 4,5,6,7-tetrahydro-4-oxo-1h-indole-1-carboxylic Acid 1,1-dimethylethyl Ester

4. Tert-butyl 4-oxo-4,5,6,7-tetrahydroindole-1-carboxylate

5. 1-boc-6,7-dihydro-1h-indol-4(5h)-one

6. Schembl1692228

7. Dtxsid00701727

8. Xryxqdyfsbozfj-uhfffaoysa-n

9. Ckb17076

10. Cs-m3342

11. Mfcd19440919

12. Akos024463276

13. Cs-15012

14. Sy347242

15. Db-353053

16. En300-6478539

17. Z1508715278

18. Tert-butyl 4,5,6,7-tetrahydro-4-oxoindole-1-carboxylate

19. Tert-butyl4-oxo-4,5,6,7-tetrahydro-1h-indole-1-carboxylate

20. 1,5,6,7-tetrahydro-indol-4-one-1-carboxylic Acid Tert-butyl Ester

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₃
Molecular Weight	235.28 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	48.3
Heavy Atom Count	17
Formal Charge	0
Complexity	332
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

1,5,6,7-tetrahydro-indol-4-one-1-carboxylic Acid Tert-butyl Ester