2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol

C65H77N11O12 — CID 159721684

About 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol (PubChem CID 159721684) has the molecular formula C65H77N11O12 and a molecular weight of 1204.40 g/mol. Its IUPAC name is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol
• PubChem CID: 159721684
• Molecular Formula: C65H77N11O12
• Molecular Weight: 1204.40 g/mol
• Exact Mass: 1203.58
• IUPAC Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol
• SMILES: CCOc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNC(C)(C)CO)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC
• InChI: InChI=1S/C25H30N4O4.C22H28N4O4.C18H19N3O4/c1-5-31-20-11-10-16(12-21(20)32-6-2)24-28-23(29-33-24)18-8-7-9-19-22(18)17(13-26-19)14-27-25(3,4)15-30;1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27;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/h7-13,26-27,30H,5-6,14-15H2,1-4H3;7-12,24,27H,5-6,13-14H2,1-4H3;5-10,22H,3-4,11H2,1-2H3
• InChIKey: NACSHCMDPYGTCD-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 298.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1204.40
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?

The IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol (CID 159721684) is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?

The canonical SMILES for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol is CCOc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CNC(C)(C)CO)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC.

What is the InChIKey of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?

The InChIKey is NACSHCMDPYGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4.C22H28N4O4.C18H19N3O4/c1-5-31-20-11-10-16(12-21(20)32-6-2)24-28-23(29-33-24)18-8-7-9-19-22(18)17(13-26-19)14-27-25(3,4)15-30;1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27;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/h7-13,26-27,30H,5-6,14-15H2,1-4H3;7-12,24,27H,5-6,13-14H2,1-4H3;5-10,22H,3-4,11H2,1-2H3.

What are the key properties of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol has a molecular weight of 1204.40 g/mol, XLogP of 11.09, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methylamino]-2-methylpropan-1-ol;[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 159721684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).