MolPort-001-760-803

Synopsis, Chemistry

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Also known as: 324756-80-1, 1-boc-5-methoxy-3-formylindole, 5-methoxy-3-formylindole-1-carboxylic acid tert-butyl ester, Tert-butyl 3-formyl-5-methoxyindole-1-carboxylate, 3-formyl-5-methoxyindole, n-boc protected, Schembl4376044

Molecular Formula

C₁₅H₁₇NO₄

Molecular Weight

275.30 g/mol

InChI Key

RVKRRKYBGKPJDF-UHFFFAOYSA-N

1 2D Structure

MolPort-001-760-803

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 3-formyl-5-methoxyindole-1-carboxylate

2.1.2 InChI

InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-9H,1-4H3

2.1.3 InChI Key

RVKRRKYBGKPJDF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C=C(C2=C1C=CC(=C2)OC)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 324756-80-1

2. 1-boc-5-methoxy-3-formylindole

3. 5-methoxy-3-formylindole-1-carboxylic Acid Tert-butyl Ester

4. Tert-butyl 3-formyl-5-methoxyindole-1-carboxylate

5. 3-formyl-5-methoxyindole, N-boc Protected

6. Schembl4376044

7. Dtxsid70573074

8. Zinc2563717

9. Mfcd05864693

10. Akos005069608

11. Mb03652

12. Am20060987

13. Cs-0154793

14. Ft-0651633

15. D94840

16. A821291

17. 11z-0701

18. J-524543

19. T-butyl 3-formyl-5-methoxy-1h-indole-1-carboxylate

20. Tert-butyl 3-methanoyl-5-methoxy-indole-1-carboxylate

21. 1-(tert-butoxycarbonyl)-5-methoxy-1h-indole-3-carbaldehyde

22. 3-formyl-5-methoxy-1-indolecarboxylic Acid Tert-butyl Ester

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇NO₄
Molecular Weight	275.30 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	275.11575802 g/mol
Monoisotopic Mass	275.11575802 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	377
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