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

C87H81N7O10S — CID 157095362

IUPAC5-[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
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21.CS(=O)(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(C4=CC5CCC4C5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H31N3O4.C27H24N2O4S.C27H26N2O2/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25;1-34(30,31)22-8-5-18(6-9-22)26-16-24-23(3-2-4-25(24)29-26)19-7-10-27(20(15-19)17-28)33-21-11-13-32-14-12-21;28-16-20-14-19(6-7-27(20)31-21-8-10-30-11-9-21)22-2-1-3-25-24(22)15-26(29-25)23-13-17-4-5-18(23)12-17/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3;2-10,15-16,21,29H,11-14H2,1H3;1-3,6-7,13-15,17-18,21,29H,4-5,8-12H2
InChIKeyAFDMGPJKTKSUPX-UHFFFAOYSA-N
MW1416.71 g/mol
LogP19.08
Rot. Bonds13

About 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

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 (PubChem CID 157095362) has the molecular formula C87H81N7O10S and a molecular weight of 1416.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID157095362
Molecular FormulaC87H81N7O10S
Molecular Weight1416.71 g/mol
Exact Mass1415.58
IUPAC Name5-[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
SMILESCC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21.CS(=O)(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(C4=CC5CCC4C5)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C33H31N3O4.C27H24N2O4S.C27H26N2O2/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25;1-34(30,31)22-8-5-18(6-9-22)26-16-24-23(3-2-4-25(24)29-26)19-7-10-27(20(15-19)17-28)33-21-11-13-32-14-12-21;28-16-20-14-19(6-7-27(20)31-21-8-10-30-11-9-21)22-2-1-3-25-24(22)15-26(29-25)23-13-17-4-5-18(23)12-17/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3;2-10,15-16,21,29H,11-14H2,1H3;1-3,6-7,13-15,17-18,21,29H,4-5,8-12H2
InChIKeyAFDMGPJKTKSUPX-UHFFFAOYSA-N
XLogP19.08
TPSA239.49 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.71
LogP ≤ 519.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-2-yl]indole-1-carboxylate
CID 118551826
2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 157588725
2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 158059426
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
5-[2-(2-bicyclo[2.2.1]hept-2-enyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;tert-butyl 5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]indole-1-carboxylate;5-[2-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158972418
2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile
CID 160563817
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1ccc2cc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)ccc21.CS(=O)(=O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(C4=CC5CCC4C5)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is AFDMGPJKTKSUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4.C27H24N2O4S.C27H26N2O2/c1-33(2,3)40-32(37)36-14-11-23-18-22(7-9-30(23)36)29-19-27-26(5-4-6-28(27)35-29)21-8-10-31(24(17-21)20-34)39-25-12-15-38-16-13-25;1-34(30,31)22-8-5-18(6-9-22)26-16-24-23(3-2-4-25(24)29-26)19-7-10-27(20(15-19)17-28)33-21-11-13-32-14-12-21;28-16-20-14-19(6-7-27(20)31-21-8-10-30-11-9-21)22-2-1-3-25-24(22)15-26(29-25)23-13-17-4-5-18(23)12-17/h4-11,14,17-19,25,35H,12-13,15-16H2,1-3H3;2-10,15-16,21,29H,11-14H2,1H3;1-3,6-7,13-15,17-18,21,29H,4-5,8-12H2.
What are the key properties of 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?
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 has a molecular weight of 1416.71 g/mol, XLogP of 19.08, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157095362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).