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22948-94-3 | 1H-Indole-3-carboxaldehyde, 1-acetyl-
CAS No: 22948-94-3 Catalog No: AG002LMN MDL No:MFCD00039691
Product Description
Catalog Number:
AG002LMN
Chemical Name:
1H-Indole-3-carboxaldehyde, 1-acetyl-
CAS Number:
22948-94-3
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD00039691
IUPAC Name:
1-acetylindole-3-carbaldehyde
InChI:
InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3
InChI Key:
LCJLFGSKHBDOAY-UHFFFAOYSA-N
SMILES:
O=Cc1cn(c2c1cccc2)C(=O)C
EC Number:
245-347-0
NSC Number:
61289
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.063g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.198g/mol
Monoisotopic Mass:
187.063g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase. | Journal of medicinal chemistry 20110113 |
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