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126581-74-6 | Indeno[2,1-b]pyrrol-8(1H)-one, 5-bromo-3-[(dimethylamino)methyl]-2-methyl-1-(phenylmethyl)-
CAS No: 126581-74-6 Catalog No: AG000SYU MDL No:
Product Description
Catalog Number:
AG000SYU
Chemical Name:
Indeno[2,1-b]pyrrol-8(1H)-one, 5-bromo-3-[(dimethylamino)methyl]-2-methyl-1-(phenylmethyl)-
CAS Number:
126581-74-6
Molecular Formula:
C22H21BrN2O
Molecular Weight:
409.3189
IUPAC Name:
3-benzyl-7-bromo-1-[(dimethylamino)methyl]-2-methylindeno[2,3-b]pyrrol-4-one
InChI:
InChI=1S/C22H21BrN2O/c1-14-19(13-24(2)3)20-18-11-16(23)9-10-17(18)22(26)21(20)25(14)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChI Key:
DGDOAYXAWGZZMH-UHFFFAOYSA-N
SMILES:
CN(Cc1c2c3cc(Br)ccc3C(=O)c2n(c1C)Cc1ccccc1)C
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.084g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.327g/mol
Monoisotopic Mass:
408.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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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