tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C81H81N7O9 — CID 161448987

About tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 161448987) has the molecular formula C81H81N7O9 and a molecular weight of 1296.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 161448987
• Molecular Formula: C81H81N7O9
• Molecular Weight: 1296.58 g/mol
• Exact Mass: 1295.61
• IUPAC Name: tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1.N#Cc1cc(-c2cccc3[nH]c(C#CC4CCOCC4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCCC4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C29H31N3O4.C27H26N2O3.C25H24N2O2/c1-29(2,3)36-28(33)32-12-9-20(18-32)26-16-24-23(5-4-6-25(24)31-26)19-7-8-27(21(15-19)17-30)35-22-10-13-34-14-11-22;28-18-21-16-20(5-7-27(21)32-23-10-14-31-15-11-23)24-2-1-3-26-25(24)17-22(29-26)6-4-19-8-12-30-13-9-19;26-16-19-14-18(8-9-25(19)29-20-10-12-28-13-11-20)21-6-3-7-23-22(21)15-24(27-23)17-4-1-2-5-17/h4-9,15-16,22,31H,10-14,18H2,1-3H3;1-3,5,7,16-17,19,23,29H,8-15H2;3-4,6-9,14-15,20,27H,1-2,5,10-13H2
• InChIKey: WAGSRMUPFGOEEZ-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 212.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.58
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 161448987) is tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1.N#Cc1cc(-c2cccc3[nH]c(C#CC4CCOCC4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCCC4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is WAGSRMUPFGOEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4.C27H26N2O3.C25H24N2O2/c1-29(2,3)36-28(33)32-12-9-20(18-32)26-16-24-23(5-4-6-25(24)31-26)19-7-8-27(21(15-19)17-30)35-22-10-13-34-14-11-22;28-18-21-16-20(5-7-27(21)32-23-10-14-31-15-11-23)24-2-1-3-26-25(24)17-22(29-26)6-4-19-8-12-30-13-9-19;26-16-19-14-18(8-9-25(19)29-20-10-12-28-13-11-20)21-6-3-7-23-22(21)15-24(27-23)17-4-1-2-5-17/h4-9,15-16,22,31H,10-14,18H2,1-3H3;1-3,5,7,16-17,19,23,29H,8-15H2;3-4,6-9,14-15,20,27H,1-2,5,10-13H2.

What are the key properties of tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1296.58 g/mol, XLogP of 16.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate;5-[2-(cyclopenten-1-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[2-(oxan-4-yl)ethynyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 161448987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).