Structural Complex
Chemical ID: A1E3W
IUPAC Name: 4-[2-[2,6-dimethyl-4-[(2~{S})-2-methyl-3-oxidanyl-propoxy]phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-6-methyl-7-oxidanylidene-~{N}-prop-2-ynyl-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1[nH]cc(-c2ccccc2Oc2ccccc2)c2cc[nH]c12
InChI: InChI=1S/C19H14N2O2/c22-19-18-15(10-11-20-18)16(12-21-19)14-8-4-5-9-17(14)23-13-6-2-1-3-7-13/h1-12,20H,(H,21,22)
InChI Key: FBDTWPWXLMMFRX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C33 H37 N3 O6
Molecular weight: 571.663
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[2-[2,6-dimethyl-4-[(2~{S})-2-methyl-3-oxidanyl-propoxy]phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-6-methyl-7-oxidanylidene-~{N}-prop-2-ynyl-1~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H37N3O6/c1-8-11-34-31(38)27-15-25-26(16-36(7)32(39)29(25)35-27)24-14-22(33(5,6)40)9-10-28(24)42-30-20(3)12-23(13-21(30)4)41-18-19(2)17-37/h1,9-10,12-16,19,35,37,40H,11,17-18H2,2-7H3,(H,34,38)/t19-/m0/s1
InChIKey InChI 1.06 WDRYYEGFZXAXPP-IBGZPJMESA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](CO)COc1cc(C)c(Oc2ccc(cc2C3=CN(C)C(=O)c4[nH]c(cc34)C(=O)NCC#C)C(C)(C)O)c(C)c1
SMILES CACTVS 3.385 C[CH](CO)COc1cc(C)c(Oc2ccc(cc2C3=CN(C)C(=O)c4[nH]c(cc34)C(=O)NCC#C)C(C)(C)O)c(C)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3cc([nH]4)C(=O)NCC#C)C)C(C)(C)O)C)OC[C@@H](C)CO
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3cc([nH]4)C(=O)NCC#C)C)C(C)(C)O)C)OCC(C)CO
Feedback Form
Name
Email
Institute
Feedback