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860650-54-0 | (2E)-2-(2H-1,3-benzodioxol-5-yl)-3-[4-(3-formyl-1H-indol-1-yl)phenyl]prop-2-enenitrile
CAS No: 860650-54-0 Catalog No: AG00INJV MDL No:MFCD03617772
Product Description
Catalog Number:
AG00INJV
Chemical Name:
(2E)-2-(2H-1,3-benzodioxol-5-yl)-3-[4-(3-formyl-1H-indol-1-yl)phenyl]prop-2-enenitrile
CAS Number:
860650-54-0
Molecular Formula:
C25H16N2O3
Molecular Weight:
392.4061
MDL Number:
MFCD03617772
IUPAC Name:
2-(1,3-benzodioxol-5-yl)-3-[4-(3-formylindol-1-yl)phenyl]prop-2-enenitrile
InChI:
InChI=1S/C25H16N2O3/c26-13-19(18-7-10-24-25(12-18)30-16-29-24)11-17-5-8-21(9-6-17)27-14-20(15-28)22-3-1-2-4-23(22)27/h1-12,14-15H,16H2
InChI Key:
HWWDICZMATUALW-UHFFFAOYSA-N
SMILES:
N#C/C(=C/c1ccc(cc1)n1cc(c2c1cccc2)C=O)/c1ccc2c(c1)OCO2
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.116g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
392.414g/mol
Monoisotopic Mass:
392.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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