CAS 1256584-75-4

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Also known as: 1256584-75-4, Tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1h-indole-3-carboxylate, 1h-indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester, Schembl898346, Amy3296, Dtxsid201110884

Molecular Formula

C₂₅H₂₇IN₂O₂

Molecular Weight

514.4 g/mol

InChI Key

QJJFMODIDDQXRV-UHFFFAOYSA-N

1 2D Structure

CAS 1256584-75-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate

2.1.2 InChI

InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3

2.1.3 InChI Key

QJJFMODIDDQXRV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1256584-75-4

2. Tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1h-indole-3-carboxylate

3. 1h-indole-3-carboxylic Acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl Ester

4. Schembl898346

5. Amy3296

6. Dtxsid201110884

7. Bcp20429

8. Cs-m1476

9. Mfcd22571223

10. Zinc95938337

11. Tert-butyl6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1h-indole-3-carboxylate

12. Ac-30139

13. Cs-13223

14. Da-46651

15. Ft-0733505

16. F12050

17. 2-methyl-2-propanyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)-2-propany L]-1h-indole-3-carboxylate

18. 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propane-2-yl]-1h-indole-3-carboxylic Acid=tert-butyl Ester

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇IN₂O₂
Molecular Weight	514.4 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	514.11173 g/mol
Monoisotopic Mass	514.11173 g/mol
Topological Polar Surface Area	65.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	676
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