Structural Complex
Chemical ID: A1JL3
IUPAC Name: (2~{S})-3-[3,5-difluorophenyl)ethyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(2-methyl-1~{H}-indol-3-yl)ethanoylamino]propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChI: InChI=1S/C25H23N3O2/c29-24(16-19-17-26-22-14-8-7-13-21(19)22)28-23(15-18-9-3-1-4-10-18)25(30)27-20-11-5-2-6-12-20/h1-14,17,23,26H,15-16H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChI Key: HJLJFYZMCUDIEM-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C28 H27 F2 N3 O3
Molecular weight: 491.529
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(2-methyl-1~{H}-indol-3-yl)ethanoylamino]propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H27F2N3O3/c1-17-24(23-6-4-5-7-25(23)31-17)16-27(34)32-26(14-18-12-19(29)15-20(30)13-18)28(35)33(2)21-8-10-22(36-3)11-9-21/h4-13,15,26,31H,14,16H2,1-3H3,(H,32,34)/t26-/m0/s1
InChIKey InChI 1.06 YNRPSWUWNXYHJJ-SANMLTNESA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccccc34
SMILES CACTVS 3.385 COc1ccc(cc1)N(C)C(=O)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c(C)[nH]c4ccccc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3cc(cc(c3)F)F)C(=O)N(C)c4ccc(cc4)OC
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3cc(cc(c3)F)F)C(=O)N(C)c4ccc(cc4)OC
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