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1256584-75-4 | 1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester
CAS No: 1256584-75-4 Catalog No: AG000OAI MDL No:MFCD22571223
Product Description
Catalog Number:
AG000OAI
Chemical Name:
1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester
CAS Number:
1256584-75-4
Molecular Formula:
C25H27IN2O2
Molecular Weight:
514.3985
MDL Number:
MFCD22571223
IUPAC Name:
tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
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
InChI Key:
QJJFMODIDDQXRV-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1I)C(c1[nH]c2c(c1C(=O)OC(C)(C)C)ccc(c2)C#N)(C)C
EC Number:
812-677-7
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
514.112g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
514.407g/mol
Monoisotopic Mass:
514.112g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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