5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile

C81H76N10O6 — CID 161065491

About 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (PubChem CID 161065491) has the molecular formula C81H76N10O6 and a molecular weight of 1285.56 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
• PubChem CID: 161065491
• Molecular Formula: C81H76N10O6
• Molecular Weight: 1285.56 g/mol
• Exact Mass: 1284.59
• IUPAC Name: 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
• SMILES: CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H32N4O2.C26H22N2O2.C24H22N4O2/c1-34-13-15-35(16-14-34)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)37-26-11-17-36-18-12-26;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18;1-28-15-19(14-27-28)17-11-22-21(4-7-26-23(22)12-17)16-2-3-24(18(10-16)13-25)30-20-5-8-29-9-6-20/h2-10,19-20,26,33H,11-18H2,1H3;1-10,15-16,21,28H,11-14H2;2-4,7,10-11,14-15,20H,5-6,8-9,12H2,1H3
• InChIKey: UDYVKDSBUMIRRK-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 195.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.56
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (CID 161065491) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile.

What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

The InChIKey is UDYVKDSBUMIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2.C26H22N2O2.C24H22N4O2/c1-34-13-15-35(16-14-34)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)37-26-11-17-36-18-12-26;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18;1-28-15-19(14-27-28)17-11-22-21(4-7-26-23(22)12-17)16-2-3-24(18(10-16)13-25)30-20-5-8-29-9-6-20/h2-10,19-20,26,33H,11-18H2,1H3;1-10,15-16,21,28H,11-14H2;2-4,7,10-11,14-15,20H,5-6,8-9,12H2,1H3.

What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile has a molecular weight of 1285.56 g/mol, XLogP of 15.62, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is sourced from PubChem (CID 161065491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).