5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C55H52N10O5 — CID 123751564

About 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 123751564) has the molecular formula C55H52N10O5 and a molecular weight of 933.09 g/mol. Its IUPAC name is 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 123751564
• Molecular Formula: C55H52N10O5
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.41
• IUPAC Name: 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCC(OC(C)C(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NCc6nc7ccccc7[nH]6)no5)cc4C#N)C3)no2)cc1C#N
• InChI: InChI=1S/C55H52N10O5/c1-31(2)66-49-21-15-34(25-36(49)27-56)54-62-53(64-70-54)44-12-8-10-42-40(44)18-20-48(42)65-24-23-38(30-65)67-32(3)33(4)68-50-22-16-35(26-37(50)28-57)55-61-52(63-69-55)43-11-7-9-41-39(43)17-19-45(41)58-29-51-59-46-13-5-6-14-47(46)60-51/h5-16,21-22,25-26,31-33,38,45,48,58H,17-20,23-24,29-30H2,1-4H3,(H,59,60)
• InChIKey: MFLCMFJHCHYNSY-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 197.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 123751564) is 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCC(OC(C)C(C)Oc4ccc(-c5nc(-c6cccc7c6CCC7NCc6nc7ccccc7[nH]6)no5)cc4C#N)C3)no2)cc1C#N.

What is the InChIKey of 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is MFLCMFJHCHYNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N10O5/c1-31(2)66-49-21-15-34(25-36(49)27-56)54-62-53(64-70-54)44-12-8-10-42-40(44)18-20-48(42)65-24-23-38(30-65)67-32(3)33(4)68-50-22-16-35(26-37(50)28-57)55-61-52(63-69-55)43-11-7-9-41-39(43)17-19-45(41)58-29-51-59-46-13-5-6-14-47(46)60-51/h5-16,21-22,25-26,31-33,38,45,48,58H,17-20,23-24,29-30H2,1-4H3,(H,59,60).

What are the key properties of 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 933.09 g/mol, XLogP of 10.24, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[3-[3-[4-[3-[1-(1H-benzimidazol-2-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-cyanophenoxy]butan-2-yloxy]pyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123751564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).