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121626-22-0 | 1H-Indole-1-acetic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-4-oxo-2-phenyl-
CAS No: 121626-22-0 Catalog No: AG0015G0 MDL No:MFCD01305388
Product Description
Catalog Number:
AG0015G0
Chemical Name:
1H-Indole-1-acetic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-4-oxo-2-phenyl-
CAS Number:
121626-22-0
Molecular Formula:
C18H19NO3
Molecular Weight:
297.3484
MDL Number:
MFCD01305388
IUPAC Name:
2-(6,6-dimethyl-4-oxo-2-phenyl-5,7-dihydroindol-1-yl)acetic acid
InChI:
InChI=1S/C18H19NO3/c1-18(2)9-15-13(16(20)10-18)8-14(19(15)11-17(21)22)12-6-4-3-5-7-12/h3-8H,9-11H2,1-2H3,(H,21,22)
InChI Key:
QWXIZSGZCNDDJK-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1c(cc2c1CC(C)(C)CC2=O)c1ccccc1
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.136g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.354g/mol
Monoisotopic Mass:
297.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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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