5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

C90H85N9O9 — CID 158499137

IUPAC5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCOc1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O4.C32H33N3O3.C26H23N3O2/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26;33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-30-26-10-7-19(15-20(26)17-27)22-3-2-4-24-23(22)16-25(28-24)18-5-8-21(9-6-18)29-11-13-31-14-12-29/h1-7,16-18,25-26,35H,8-15H2;3-11,20-21,27,34H,1-2,12-19H2;2-10,15-16,28H,11-14H2,1H3
InChIKeyHJRCLKABEZVSOJ-UHFFFAOYSA-N
MW1436.72 g/mol
LogP17.99
Rot. Bonds18

About 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (PubChem CID 158499137) has the molecular formula C90H85N9O9 and a molecular weight of 1436.72 g/mol. Its IUPAC name is 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
PubChem CID158499137
Molecular FormulaC90H85N9O9
Molecular Weight1436.72 g/mol
Exact Mass1435.65
IUPAC Name5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCOc1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H29N3O4.C32H33N3O3.C26H23N3O2/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26;33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-30-26-10-7-19(15-20(26)17-27)22-3-2-4-24-23(22)16-25(28-24)18-5-8-21(9-6-18)29-11-13-31-14-12-29/h1-7,16-18,25-26,35H,8-15H2;3-11,20-21,27,34H,1-2,12-19H2;2-10,15-16,28H,11-14H2,1H3
InChIKeyHJRCLKABEZVSOJ-UHFFFAOYSA-N
XLogP17.99
TPSA232.08 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.72
LogP ≤ 517.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile with MolForge

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Related Compounds

5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551819
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551839
2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551903
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552170
5-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552171
2-(3-Aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile
CID 157115071
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-propan-2-yloxyphenyl]methyl]-2-propan-2-yloxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 139225222
3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 139225234
3-[[5-[[3-[bis(2-methyl-1H-indol-3-yl)methyl]-4-prop-2-enoxyphenyl]methyl]-2-prop-2-enoxyphenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 139225235
4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazol-1-yl]-N,N-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazol-1-yl]phenyl]aniline
CID 87256575
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118551807
5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551811

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (CID 158499137) is 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is COc1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The InChIKey is HJRCLKABEZVSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4.C32H33N3O3.C26H23N3O2/c33-19-23-16-21(4-6-31(23)38-25-8-12-36-13-9-25)27-2-1-3-29-28(27)18-30(35-29)22-5-7-32(24(17-22)20-34)39-26-10-14-37-15-11-26;33-22-25-20-24(8-11-32(25)38-27-12-17-36-18-13-27)28-4-3-5-30-29(28)21-31(34-30)23-6-9-26(10-7-23)37-19-16-35-14-1-2-15-35;1-30-26-10-7-19(15-20(26)17-27)22-3-2-4-24-23(22)16-25(28-24)18-5-8-21(9-6-18)29-11-13-31-14-12-29/h1-7,16-18,25-26,35H,8-15H2;3-11,20-21,27,34H,1-2,12-19H2;2-10,15-16,28H,11-14H2,1H3.
What are the key properties of 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 1436.72 g/mol, XLogP of 17.99, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methoxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).