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Also known as: 877170-76-8, Tert-butyl 4-oxo-6,7-dihydro-5h-indole-1-carboxylate, 4,5,6,7-tetrahydro-4-oxo-1h-indole-1-carboxylic acid 1,1-dimethylethyl ester, Tert-butyl 4-oxo-4,5,6,7-tetrahydroindole-1-carboxylate, 1-boc-6,7-dihydro-1h-indol-4(5h)-one, Schembl1692228
Molecular Formula
C13H17NO3
Molecular Weight
235.28  g/mol
InChI Key
XRYXQDYFSBOZFJ-UHFFFAOYSA-N

CAS 877170-76-8
1 2D Structure

CAS 877170-76-8

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 Weight 235.28 g/mol
Molecular Formula C13H17NO3
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area48.3
Heavy Atom Count17
Formal Charge0
Complexity332
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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