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Home > Indoles and Oxindole > 76325-64-9
76325-64-9 | 2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-methyl-3-(2-oxopropyl)-
CAS No: 76325-64-9 Catalog No: AG0056E9 MDL No:
Product Description
Catalog Number:
AG0056E9
Chemical Name:
2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-methyl-3-(2-oxopropyl)-
CAS Number:
76325-64-9
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
3-hydroxy-1-methyl-3-(2-oxopropyl)indol-2-one
InChI:
InChI=1S/C12H13NO3/c1-8(14)7-12(16)9-5-3-4-6-10(9)13(2)11(12)15/h3-6,16H,7H2,1-2H3
InChI Key:
XAVUSUJIDHHQOA-UHFFFAOYSA-N
SMILES:
CC(=O)CC1(O)c2ccccc2N(C1=O)C
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Noxious compounds activate TRPA1 ion channels through covalent modification of cysteines. | Nature 20070201 |
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