4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine

4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 159367967) has the molecular formula C89H102N12O15 and a molecular weight of 1579.86 g/mol. Its IUPAC name is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound Name	4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID	159367967
Molecular Formula	C89H102N12O15
Molecular Weight	1579.86 g/mol
Exact Mass	1578.76
IUPAC Name	4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILES	CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4=O)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](O)C3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC
InChI	InChI=1S/C25H29N3O4.C24H33N5O3.C21H20N2O4.C19H20N2O4/c1-3-30-22-11-8-16(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;1-5-29(6-2)14-13-25-17-20-15-18(11-12-26-20)23-27-24(32-28-23)19-9-10-21(30-7-3)22(16-19)31-8-4;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;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22/h5-8,11,14,17,21,29H,3-4,9-10,12-13,15H2,1-2H3;9-12,15-16,25H,5-8,13-14,17H2,1-4H3;5-8,11-12H,3-4,9-10H2,1-2H3;5-11,22H,3-4,12H2,1-2H3/t17-,21?;;;/m1.../s1
InChIKey	LJJHZQKDQNIPTJ-CGCNSBEKSA-N
XLogP	16.31
TPSA	318.45 Å²
H-Bond Donors	3
H-Bond Acceptors	27
Rotatable Bonds	33
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.86
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine 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-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?

The IUPAC name of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 159367967) is 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine.

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

The canonical SMILES for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1ccc(-c2nc(-c3cccc(CO)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4=O)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](O)C3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC.

What is the InChIKey of 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?

The InChIKey is LJJHZQKDQNIPTJ-CGCNSBEKSA-N. The full InChI is InChI=1S/C25H29N3O4.C24H33N5O3.C21H20N2O4.C19H20N2O4/c1-3-30-22-11-8-16(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;1-5-29(6-2)14-13-25-17-20-15-18(11-12-26-20)23-27-24(32-28-23)19-9-10-21(30-7-3)22(16-19)31-8-4;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;1-3-23-16-9-8-15(11-17(16)24-4-2)19-20-18(21-25-19)14-7-5-6-13(10-14)12-22/h5-8,11,14,17,21,29H,3-4,9-10,12-13,15H2,1-2H3;9-12,15-16,25H,5-8,13-14,17H2,1-4H3;5-8,11-12H,3-4,9-10H2,1-2H3;5-11,22H,3-4,12H2,1-2H3/t17-,21?;;;/m1.../s1.

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

Where does this data come from?

All data for 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-one;(3R)-1-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidin-3-ol;[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol;N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 159367967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).