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Home > Indoles and Oxindole > 161518-24-7
161518-24-7 | 1H-Indole-4,7-dione, 3-(hydroxymethyl)-5-methoxy-1,2-dimethyl-
CAS No: 161518-24-7 Catalog No: AG001VMX MDL No:
Product Description
Catalog Number:
AG001VMX
Chemical Name:
1H-Indole-4,7-dione, 3-(hydroxymethyl)-5-methoxy-1,2-dimethyl-
CAS Number:
161518-24-7
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
IUPAC Name:
3-(hydroxymethyl)-5-methoxy-1,2-dimethylindole-4,7-dione
InChI:
InChI=1S/C12H13NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4,14H,5H2,1-3H3
InChI Key:
OGNGGVGRGMBLMA-UHFFFAOYSA-N
SMILES:
COC1=CC(=O)c2c(C1=O)c(CO)c(n2C)C
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Indolequinone antitumor agents: correlation between quinone structure and rate of metabolism by recombinant human NAD(P)H:quinone oxidoreductase. Part 2. | Journal of medicinal chemistry 20010927 |
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