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Home > Indoles and Oxindole > 40302-35-0
40302-35-0 | 1,3-Cyclohexanedione,2-(1H-indol-3-ylmethylene)-5,5-dimethyl-
CAS No: 40302-35-0 Catalog No: AG0073P0 MDL No:MFCD00427871
Product Description
Catalog Number:
AG0073P0
Chemical Name:
1,3-Cyclohexanedione,2-(1H-indol-3-ylmethylene)-5,5-dimethyl-
CAS Number:
40302-35-0
Molecular Formula:
C17H17NO2
Molecular Weight:
267.3224
MDL Number:
MFCD00427871
IUPAC Name:
2-(1H-indol-3-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
InChI:
InChI=1S/C17H17NO2/c1-17(2)8-15(19)13(16(20)9-17)7-11-10-18-14-6-4-3-5-12(11)14/h3-7,10,18H,8-9H2,1-2H3
InChI Key:
PVETXUPWVJBODN-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)CC(=O)C1=Cc1c[nH]c2c1cccc2
NSC Number:
131911
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.328g/mol
Monoisotopic Mass:
267.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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