bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C112H113BrN16O20 — CID 158469117

About bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 158469117) has the molecular formula C112H113BrN16O20 and a molecular weight of 2083.13 g/mol. Its IUPAC name is bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 158469117
• Molecular Formula: C112H113BrN16O20
• Molecular Weight: 2083.13 g/mol
• Exact Mass: 2080.75
• IUPAC Name: bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)N(CCCC(=O)O)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)N(CCCC(=O)O)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)NC43)no2)cc1C#N.CCOC(=O)CCCBr.CCOC(=O)CCCN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc3C21
• InChI: InChI=1S/C29H30N4O5.2C27H26N4O5.C23H20N4O3.C6H11BrO2/c1-4-36-26(35)9-6-12-33-25(34)15-19-14-23-21(27(19)33)7-5-8-22(23)28-31-29(38-32-28)18-10-11-24(37-17(2)3)20(13-18)16-30;2*1-15(2)35-22-9-8-16(11-18(22)14-28)27-29-26(30-36-27)20-6-3-5-19-21(20)12-17-13-23(32)31(25(17)19)10-4-7-24(33)34;1-12(2)29-19-7-6-13(8-15(19)11-24)23-26-22(27-30-23)17-5-3-4-16-18(17)9-14-10-20(28)25-21(14)16;1-2-9-6(8)4-3-5-7/h5,7-8,10-11,13,17,19,27H,4,6,9,12,14-15H2,1-3H3;2*3,5-6,8-9,11,15,17,25H,4,7,10,12-13H2,1-2H3,(H,33,34);3-8,12,14,21H,9-10H2,1-2H3,(H,25,28);2-5H2,1H3
• InChIKey: HGCZCYJHCUPJNM-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 504.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2083.13
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 158469117) is bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)N(CCCC(=O)O)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)N(CCCC(=O)O)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC3CC(=O)NC43)no2)cc1C#N.CCOC(=O)CCCBr.CCOC(=O)CCCN1C(=O)CC2Cc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc3C21.

What is the InChIKey of bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is HGCZCYJHCUPJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5.2C27H26N4O5.C23H20N4O3.C6H11BrO2/c1-4-36-26(35)9-6-12-33-25(34)15-19-14-23-21(27(19)33)7-5-8-22(23)28-31-29(38-32-28)18-10-11-24(37-17(2)3)20(13-18)16-30;2*1-15(2)35-22-9-8-16(11-18(22)14-28)27-29-26(30-36-27)20-6-3-5-19-21(20)12-17-13-23(32)31(25(17)19)10-4-7-24(33)34;1-12(2)29-19-7-6-13(8-15(19)11-24)23-26-22(27-30-23)17-5-3-4-16-18(17)9-14-10-20(28)25-21(14)16;1-2-9-6(8)4-3-5-7/h5,7-8,10-11,13,17,19,27H,4,6,9,12,14-15H2,1-3H3;2*3,5-6,8-9,11,15,17,25H,4,7,10,12-13H2,1-2H3,(H,33,34);3-8,12,14,21H,9-10H2,1-2H3,(H,25,28);2-5H2,1H3.

What are the key properties of bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 2083.13 g/mol, XLogP of 19.12, 33 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoic acid);ethyl 4-bromobutanoate;ethyl 4-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]butanoate;5-[3-(2-oxo-3,3a,4,8b-tetrahydro-1H-indeno[1,2-b]pyrrol-5-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 158469117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).