4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol

C87H99N11O15 — CID 157356036

IUPAC4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
SMILESCCOc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4N(C)C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC
InChIInChI=1S/C25H31N3O4.C23H27N3O3.C21H22N2O4.C18H19N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29;1-5-27-20-13-10-15(14-21(20)28-6-2)23-24-22(25-29-23)18-9-7-8-17-16(18)11-12-19(17)26(3)4;1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24;1-3-23-15-8-6-12(9-16(15)24-4-2)18-20-17(21-25-18)13-5-7-14(11-22)19-10-13/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3;7-10,13-14,19H,5-6,11-12H2,1-4H3;5-8,11-12,17,24H,3-4,9-10H2,1-2H3;5-10,22H,3-4,11H2,1-2H3
InChIKeyBICAFRGYTXFQMJ-UHFFFAOYSA-N
MW1538.81 g/mol
LogP16.57
Rot. Bonds29

About 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol

4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol (PubChem CID 157356036) has the molecular formula C87H99N11O15 and a molecular weight of 1538.81 g/mol. Its IUPAC name is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
PubChem CID157356036
Molecular FormulaC87H99N11O15
Molecular Weight1538.81 g/mol
Exact Mass1537.73
IUPAC Name4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
SMILESCCOc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4N(C)C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC
InChIInChI=1S/C25H31N3O4.C23H27N3O3.C21H22N2O4.C18H19N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29;1-5-27-20-13-10-15(14-21(20)28-6-2)23-24-22(25-29-23)18-9-7-8-17-16(18)11-12-19(17)26(3)4;1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24;1-3-23-15-8-6-12(9-16(15)24-4-2)18-20-17(21-25-18)13-5-7-14(11-22)19-10-13/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3;7-10,13-14,19H,5-6,11-12H2,1-4H3;5-8,11-12,17,24H,3-4,9-10H2,1-2H3;5-10,22H,3-4,11H2,1-2H3
InChIKeyBICAFRGYTXFQMJ-UHFFFAOYSA-N
XLogP16.57
TPSA318.37 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms113
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.81
LogP ≤ 516.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol?
The IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol (CID 157356036) is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol is CCOc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4N(C)C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1OCC.
What is the InChIKey of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol?
The InChIKey is BICAFRGYTXFQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.C23H27N3O3.C21H22N2O4.C18H19N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29;1-5-27-20-13-10-15(14-21(20)28-6-2)23-24-22(25-29-23)18-9-7-8-17-16(18)11-12-19(17)26(3)4;1-3-25-18-11-8-13(12-19(18)26-4-2)21-22-20(23-27-21)16-7-5-6-15-14(16)9-10-17(15)24;1-3-23-15-8-6-12(9-16(15)24-4-2)18-20-17(21-25-18)13-5-7-14(11-22)19-10-13/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3;7-10,13-14,19H,5-6,11-12H2,1-4H3;5-8,11-12,17,24H,3-4,9-10H2,1-2H3;5-10,22H,3-4,11H2,1-2H3.
What are the key properties of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol?
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol has a molecular weight of 1538.81 g/mol, XLogP of 16.57, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 157356036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).