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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C82H78N8O8 — CID 158491347

IUPACtert-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1.N#Cc1cc(-c2cccc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H31N3O4.C28H23N3O2.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;29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26;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;1-9,14-16,21,30-31H,10-13H2;3-4,6-9,14-15,20,27H,1-2,5,10-13H2
InChIKeyHISRMHFTRZFMNI-UHFFFAOYSA-N
MW1303.57 g/mol
LogP18.14
Rot. Bonds12

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-(1H-indol-2-yl)-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158491347) has the molecular formula C82H78N8O8 and a molecular weight of 1303.57 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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Nametert-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158491347
Molecular FormulaC82H78N8O8
Molecular Weight1303.57 g/mol
Exact Mass1302.59
IUPAC Nametert-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)C1.N#Cc1cc(-c2cccc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H31N3O4.C28H23N3O2.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;29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26;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;1-9,14-16,21,30-31H,10-13H2;3-4,6-9,14-15,20,27H,1-2,5,10-13H2
InChIKeyHISRMHFTRZFMNI-UHFFFAOYSA-N
XLogP18.14
TPSA219.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.57
LogP ≤ 518.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118551807
5-[2-[4-[4-(2-cyanoacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551809
2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551823
tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate
CID 118551826
5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551828
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551862
tert-butyl 3-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 118551904
5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551905
2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551911
5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157095362
5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 157123204
benzyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate;but-2-ynyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate;but-3-ynyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate;2-methylpropyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
CID 157148935

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-(1H-indol-2-yl)-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158491347) 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-(1H-indol-2-yl)-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-(1H-indol-2-yl)-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-(1H-indol-2-yl)-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(-c4cc5ccccc5[nH]4)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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is HISRMHFTRZFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4.C28H23N3O2.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;29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26;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;1-9,14-16,21,30-31H,10-13H2;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-(1H-indol-2-yl)-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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1303.57 g/mol, XLogP of 18.14, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158491347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).