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Home > Indoles and Oxindole > 654069-22-4
654069-22-4 | Benzoic acid, 4-[[1-(diphenylmethyl)-1H-indol-3-yl]methyl]-3-methoxy-
CAS No: 654069-22-4 Catalog No: AG006R7K MDL No:
Product Description
Catalog Number:
AG006R7K
Chemical Name:
Benzoic acid, 4-[[1-(diphenylmethyl)-1H-indol-3-yl]methyl]-3-methoxy-
CAS Number:
654069-22-4
Molecular Formula:
C30H25NO3
Molecular Weight:
447.5244
IUPAC Name:
4-[(1-benzhydrylindol-3-yl)methyl]-3-methoxybenzoic acid
InChI:
InChI=1S/C30H25NO3/c1-34-28-19-24(30(32)33)17-16-23(28)18-25-20-31(27-15-9-8-14-26(25)27)29(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-17,19-20,29H,18H2,1H3,(H,32,33)
InChI Key:
VJVCCXWNVDHBKK-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1Cc1cn(c2c1cccc2)C(c1ccccc1)c1ccccc1)C(=O)O
Properties
Complexity:
637
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.183g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
447.534g/mol
Monoisotopic Mass:
447.183g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
51.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of indole cytosolic phospholipase A(2)alpha inhibitors: substrate mimetics. | Bioorganic & medicinal chemistry letters 20031215 |
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