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

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

CAS: 1256584-75-4

Formula: C25H27IN2O2

SMILES: CCC1=CC=C(C=C1I)C(C)(C)C1=C(C(=O)OC(C)(C)C)C2=CC=C(C=C2N1)C#N

IUPAC: 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

Composition: C (58.37%), H (5.29%), I (24.67%), N (5.45%), O (6.22%)

Molar Mass: 514.407

Atom Count: 57

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	514.11172
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	QJJFMODIDDQXRV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	140.83
Topological Polar Surface Area	65.88
Polarizability	50.89
Ring Count	3
Rotatable Bond Count	6

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