Structural Complex
Chemical ID: A1MBX
IUPAC Name: ~{N}-[(1~{S})-2-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]carbonylamino]-1-phenyl-ethyl]-3-methyl-1~{H}-indazole-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC[C@@H](NC(=O)c1ccc2[nH]ncc2c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChI: InChI=1S/C29H24N4O2/c34-28(23-13-11-21(12-14-23)20-7-3-1-4-8-20)30-19-27(22-9-5-2-6-10-22)32-29(35)24-15-16-26-25(17-24)18-31-33-26/h1-18,27H,19H2,(H,30,34)(H,31,33)(H,32,35)/t27-/m1/s1
InChI Key: WQSJAZBMTSXCJL-HHHXNRCGSA-N
Physiochemical Descriptor:
Formula: C33 H33 N5 O2
Molecular weight: 531.647
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]carbonylamino]-1-phenyl-ethyl]-3-methyl-1~{H}-indazole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H33N5O2/c1-22-29-19-26(17-18-30(29)37-36-22)33(40)35-31(24-9-5-4-6-10-24)20-34-32(39)25-15-13-23(14-16-25)28-12-8-7-11-27(28)21-38(2)3/h4-19,31H,20-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,37)/t31-/m1/s1
InChIKey InChI 1.06 LSEVTHSMBGFODB-WJOKGBTCSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)Cc1ccccc1c2ccc(cc2)C(=O)NC[C@@H](NC(=O)c3ccc4[nH]nc(C)c4c3)c5ccccc5
SMILES CACTVS 3.385 CN(C)Cc1ccccc1c2ccc(cc2)C(=O)NC[CH](NC(=O)c3ccc4[nH]nc(C)c4c3)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2[nH]n1)C(=O)N[C@H](CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2[nH]n1)C(=O)NC(CNC(=O)c3ccc(cc3)c4ccccc4CN(C)C)c5ccccc5
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