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Home > Imidazoles > 100039-63-2
100039-63-2 | Benzoic acid, 4-[4,5-dihydro-4-(1H-indolylmethylene)-4,5-dihydro-2-methyl-5-oxo-1H-imidazol-1-yl]- (9CI)
CAS No: 100039-63-2 Catalog No: AG0000MW MDL No:
Product Description
Catalog Number:
AG0000MW
Chemical Name:
Benzoic acid, 4-[4,5-dihydro-4-(1H-indolylmethylene)-4,5-dihydro-2-methyl-5-oxo-1H-imidazol-1-yl]- (9CI)
CAS Number:
100039-63-2
Molecular Formula:
C20H15N3O3
Molecular Weight:
345.3514
IUPAC Name:
4-[4-(indol-1-ylmethylidene)-2-methyl-5-oxoimidazol-1-yl]benzoic acid
InChI:
InChI=1S/C20H15N3O3/c1-13-21-17(12-22-11-10-14-4-2-3-5-18(14)22)19(24)23(13)16-8-6-15(7-9-16)20(25)26/h2-12H,1H3,(H,25,26)
InChI Key:
HJWKNTSKQQKAID-UHFFFAOYSA-N
SMILES:
CC1=N/C(=C/n2ccc3c2cccc3)/C(=O)N1c1ccc(cc1)C(=O)O
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.111g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.358g/mol
Monoisotopic Mass:
345.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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