2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol

C75H92N10O11 — CID 158896860

About 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol (PubChem CID 158896860) has the molecular formula C75H92N10O11 and a molecular weight of 1309.62 g/mol. Its IUPAC name is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol
• PubChem CID: 158896860
• Molecular Formula: C75H92N10O11
• Molecular Weight: 1309.62 g/mol
• Exact Mass: 1308.69
• IUPAC Name: 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol
• SMILES: CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](O)C3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC
• InChI: InChI=1S/C27H36N4O3.C25H29N3O4.C23H27N3O4/c1-5-31(6-2)17-16-28-23-14-13-20-21(23)10-9-11-22(20)26-29-27(34-30-26)19-12-15-24(32-7-3)25(18-19)33-8-4;1-3-30-22-11-8-16(14-23(22)31-4-2)25-26-24(27-32-25)20-7-5-6-19-18(20)9-10-21(19)28-13-12-17(29)15-28;1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;5-8,11,14,17,21,29H,3-4,9-10,12-13,15H2,1-2H3;5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t;17-,21?;/m.1./s1
• InChIKey: JEYCPVSJCAKCSE-FCNDINFKSA-N
• XLogP: 13.14
• TPSA: 243.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.62
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol?

The IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol (CID 158896860) is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol.

What is the SMILES notation for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol?

The canonical SMILES for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol is CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](O)C3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC.

What is the InChIKey of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol?

The InChIKey is JEYCPVSJCAKCSE-FCNDINFKSA-N. The full InChI is InChI=1S/C27H36N4O3.C25H29N3O4.C23H27N3O4/c1-5-31(6-2)17-16-28-23-14-13-20-21(23)10-9-11-22(20)26-29-27(34-30-26)19-12-15-24(32-7-3)25(18-19)33-8-4;1-3-30-22-11-8-16(14-23(22)31-4-2)25-26-24(27-32-25)20-7-5-6-19-18(20)9-10-21(19)28-13-12-17(29)15-28;1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;5-8,11,14,17,21,29H,3-4,9-10,12-13,15H2,1-2H3;5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t;17-,21?;/m.1./s1.

What are the key properties of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol?

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol has a molecular weight of 1309.62 g/mol, XLogP of 13.14, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol;N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 158896860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).