5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

C90H90N8O8 — CID 158570368

IUPAC5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N3O3.C29H29N3O2.C29H28N2O3/c33-22-25-20-24(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;1-32(2)19-20-6-8-21(9-7-20)28-17-26-25(4-3-5-27(26)31-28)22-10-11-29(23(16-22)18-30)34-24-12-14-33-15-13-24;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,24,31H,12-15,19H2,1-2H3;3-11,16-17,23,31-32H,12-15H2,1-2H3
InChIKeyHRZROZDZPNCSDD-UHFFFAOYSA-N
MW1411.76 g/mol
LogP18.56
Rot. Bonds19

About 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile

5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (PubChem CID 158570368) has the molecular formula C90H90N8O8 and a molecular weight of 1411.76 g/mol. Its IUPAC name is 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
PubChem CID158570368
Molecular FormulaC90H90N8O8
Molecular Weight1411.76 g/mol
Exact Mass1410.69
IUPAC Name5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C32H33N3O3.C29H29N3O2.C29H28N2O3/c33-22-25-20-24(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;1-32(2)19-20-6-8-21(9-7-20)28-17-26-25(4-3-5-27(26)31-28)22-10-11-29(23(16-22)18-30)34-24-12-14-33-15-13-24;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,24,31H,12-15,19H2,1-2H3;3-11,16-17,23,31-32H,12-15H2,1-2H3
InChIKeyHRZROZDZPNCSDD-UHFFFAOYSA-N
XLogP18.56
TPSA210.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.76
LogP ≤ 518.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552171
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
3,8-bis(phenylmethoxy)-11H-benzo[a]carbazole;3,8-bis(phenylmethoxy)-11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole;1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;11-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzo[a]carbazole-3,8-diol
CID 54163908
5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551811
5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551815
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551816
5-[2-[3-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551832
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118551837
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551870
5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551884
5-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551909
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
CID 118551923

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile (CID 158570368) is 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)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-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.CN(C)Cc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cc1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
The InChIKey is HRZROZDZPNCSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3.C29H29N3O2.C29H28N2O3/c33-22-25-20-24(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;1-32(2)19-20-6-8-21(9-7-20)28-17-26-25(4-3-5-27(26)31-28)22-10-11-29(23(16-22)18-30)34-24-12-14-33-15-13-24;1-29(2,32)22-9-6-19(7-10-22)27-17-25-24(4-3-5-26(25)31-27)20-8-11-28(21(16-20)18-30)34-23-12-14-33-15-13-23/h3-11,20-21,27,34H,1-2,12-19H2;3-11,16-17,24,31H,12-15,19H2,1-2H3;3-11,16-17,23,31-32H,12-15H2,1-2H3.
What are the key properties of 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile?
5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 1411.76 g/mol, XLogP of 18.56, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158570368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).