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Home > Indoles and Oxindole > 85452-78-4
85452-78-4 | (E)-3-(1H-indol-3-yl)acrylonitrile
CAS No: 85452-78-4 Catalog No: AG00GA4M MDL No:MFCD13178419
Product Description
Catalog Number:
AG00GA4M
Chemical Name:
(E)-3-(1H-indol-3-yl)acrylonitrile
CAS Number:
85452-78-4
Molecular Formula:
C11H8N2
Molecular Weight:
168.1946
MDL Number:
MFCD13178419
IUPAC Name:
(E)-3-(1H-indol-3-yl)prop-2-enenitrile
InChI:
InChI=1S/C11H8N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-6,8,13H/b4-3+
InChI Key:
GQCABHQDRZQIOP-ONEGZZNKSA-N
SMILES:
N#C/C=C/c1c[nH]c2c1cccc2
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
168.069g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.199g/mol
Monoisotopic Mass:
168.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators. | Journal of medicinal chemistry 20110811 |
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