Structural Complex
Chemical ID: A1DRM
IUPAC Name: 3-methoxy-N-(2-methoxyethyl)-N-methyl-4-[(3-{4-[(oxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]benzene-1-sulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(#Cc1cc2c(NC3CCOCC3)cccc2[nH]1)CNc1ccccc1
InChI: InChI=1S/C22H23N3O/c1-2-6-17(7-3-1)23-13-5-8-19-16-20-21(9-4-10-22(20)25-19)24-18-11-14-26-15-12-18/h1-4,6-7,9-10,16,18,23-25H,11-15H2
InChI Key: WLHCPHMMLLFOEJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H35 F3 N4 O5 S
Molecular weight: 608.672
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 14
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-methoxy-N-(2-methoxyethyl)-N-methyl-4-[(3-{4-[(oxan-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]benzene-1-sulfonamide
OpenEye OEToolkits 3.1.0.0 3-methoxy-~{N}-(2-methoxyethyl)-~{N}-methyl-4-[3-[4-(oxan-4-ylamino)-1-[2,2,2-tris(fluoranyl)ethyl]indol-2-yl]prop-2-ynylamino]benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COCCN(C)S(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
InChI InChI 1.06 InChI=1S/C29H35F3N4O5S/c1-35(14-17-39-2)42(37,38)23-9-10-26(28(19-23)40-3)33-13-5-6-22-18-24-25(34-21-11-15-41-16-12-21)7-4-8-27(24)36(22)20-29(30,31)32/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
InChIKey InChI 1.06 LVGOVYUDTVDWBU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COCCN(C)[S](=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
SMILES CACTVS 3.385 COCCN(C)[S](=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCOCC4)cccc3n2CC(F)(F)F)c(OC)c1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4
SMILES OpenEye OEToolkits 3.1.0.0 CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4
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