Structural Complex
Chemical ID: A1JRH
IUPAC Name: ~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-5-(5-thiophen-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1~{H}-pyrrole-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)c1c[nH]c(-c2c[nH]c3ncc(-c4ccsc4)cc23)c1
InChI: InChI=1S/C23H18N4OS/c28-23(27-10-15-4-2-1-3-5-15)18-9-21(24-12-18)20-13-26-22-19(20)8-17(11-25-22)16-6-7-29-14-16/h1-9,11-14,24H,10H2,(H,25,26)(H,27,28)
InChI Key: UTJIAAAJEFVNQP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H20 N4 O2 S
Molecular weight: 428.506
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 4
Rotatable Bonds: 7
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-5-(5-thiophen-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1~{H}-pyrrole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H20N4O2S/c29-13-22(15-4-2-1-3-5-15)28-24(30)18-9-21(25-11-18)20-12-27-23-19(20)8-17(10-26-23)16-6-7-31-14-16/h1-12,14,22,25,29H,13H2,(H,26,27)(H,28,30)/t22-/m1/s1
InChIKey InChI 1.06 CLYYMDAZFLGZMM-JOCHJYFZSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@@H](NC(=O)c1c[nH]c(c1)c2c[nH]c3ncc(cc23)c4cscc4)c5ccccc5
SMILES CACTVS 3.385 OC[CH](NC(=O)c1c[nH]c(c1)c2c[nH]c3ncc(cc23)c4cscc4)c5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](CO)NC(=O)c2cc([nH]c2)c3c[nH]c4c3cc(cn4)c5ccsc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CO)NC(=O)c2cc([nH]c2)c3c[nH]c4c3cc(cn4)c5ccsc5
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