Structural Complex
Chemical ID: A1J82
IUPAC Name: 1-methyl-~{N}-[3-methyl-4-(6-methyl-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-2-oxidanylidene-3~{H}-indole-5-sulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2cc(S(=O)(=O)Nc3ccc(-c4nc5ccncc5o4)cc3)ccc2N1
InChI: InChI=1S/C20H14N4O4S/c25-19-10-13-9-15(5-6-16(13)22-19)29(26,27)24-14-3-1-12(2-4-14)20-23-17-7-8-21-11-18(17)28-20/h1-9,11,24H,10H2,(H,22,25)
InChI Key: WVDYLEPAIDLVPM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H20 N4 O4 S
Molecular weight: 448.494
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-methyl-~{N}-[3-methyl-4-(6-methyl-[1,3]oxazolo[5,4-c]pyridin-2-yl)phenyl]-2-oxidanylidene-3~{H}-indole-5-sulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H20N4O4S/c1-13-8-16(4-6-18(13)23-25-19-9-14(2)24-12-21(19)31-23)26-32(29,30)17-5-7-20-15(10-17)11-22(28)27(20)3/h4-10,12,26H,11H2,1-3H3
InChIKey InChI 1.06 XYRRKDKUYJRFDW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)Cc2cc(ccc12)[S](=O)(=O)Nc3ccc(c(C)c3)c4oc5cnc(C)cc5n4
SMILES CACTVS 3.385 CN1C(=O)Cc2cc(ccc12)[S](=O)(=O)Nc3ccc(c(C)c3)c4oc5cnc(C)cc5n4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2nc3cc(ncc3o2)C)NS(=O)(=O)c4ccc5c(c4)CC(=O)N5C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2nc3cc(ncc3o2)C)NS(=O)(=O)c4ccc5c(c4)CC(=O)N5C
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