2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile

C87H85N13O7 — CID 159968091

IUPAC2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
SMILESCN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cnc1OC1CCOCC1
InChIInChI=1S/C33H35N5O3.C29H28N4O3.C25H22N4O/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37;30-18-21-16-22(19-31-29(21)36-24-8-12-34-13-9-24)25-2-1-3-27-26(25)17-28(32-27)20-4-6-23(7-5-20)33-10-14-35-15-11-33;26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3;1-7,16-17,19,24,32H,8-15H2;1-9,14-15,28H,10-13,27H2/t27-;;/m1../s1
InChIKeyOEERMPZXOGTOIQ-KFSCGDPASA-N
MW1424.72 g/mol
LogP14.71
Rot. Bonds15

About 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile

2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile (PubChem CID 159968091) has the molecular formula C87H85N13O7 and a molecular weight of 1424.72 g/mol. Its IUPAC name is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
PubChem CID159968091
Molecular FormulaC87H85N13O7
Molecular Weight1424.72 g/mol
Exact Mass1423.67
IUPAC Name2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
SMILESCN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cnc1OC1CCOCC1
InChIInChI=1S/C33H35N5O3.C29H28N4O3.C25H22N4O/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37;30-18-21-16-22(19-31-29(21)36-24-8-12-34-13-9-24)25-2-1-3-27-26(25)17-28(32-27)20-4-6-23(7-5-20)33-10-14-35-15-11-33;26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3;1-7,16-17,19,24,32H,8-15H2;1-9,14-15,28H,10-13,27H2/t27-;;/m1../s1
InChIKeyOEERMPZXOGTOIQ-KFSCGDPASA-N
XLogP14.71
TPSA246.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.72
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[5-[[5-[(2,6-Difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[5-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile;5-[5-[[5-[(2-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[5-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
CID 159245780
5-[5-[[4-[(2,6-Difluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;3-isocyano-2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile;5-[5-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one;2-[[4-[[1-(5-oxo-5-piperidin-2-ylpentyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 160612251
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
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551924
2-[1-(2-aminoacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118551925
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
5-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 157213782
3-[2-[4-[(dimethylamino)methyl]phenyl]-1H-indol-4-yl]benzonitrile;5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-methoxyoxane;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
CID 157230915
5-[4-[3-cyano-4-(3-hydroxyazetidin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-(3-hydroxyazetidin-1-yl)benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157324420
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(6-morpholin-4-yl-3-pyridinyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
CID 157345061
2-(cyclopropylmethoxy)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157357362

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile (CID 159968091) is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile is CN(C)CC(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cnc1OC1CCOCC1.
What is the InChIKey of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
The InChIKey is OEERMPZXOGTOIQ-KFSCGDPASA-N. The full InChI is InChI=1S/C33H35N5O3.C29H28N4O3.C25H22N4O/c1-36(2)22-33(39)38-13-12-27(21-38)41-32-11-8-24(18-25(32)20-34)28-4-3-5-30-29(28)19-31(35-30)23-6-9-26(10-7-23)37-14-16-40-17-15-37;30-18-21-16-22(19-31-29(21)36-24-8-12-34-13-9-24)25-2-1-3-27-26(25)17-28(32-27)20-4-6-23(7-5-20)33-10-14-35-15-11-33;26-16-19-14-18(6-9-23(19)27)21-2-1-3-24-22(21)15-25(28-24)17-4-7-20(8-5-17)29-10-12-30-13-11-29/h3-11,18-19,27,35H,12-17,21-22H2,1-2H3;1-7,16-17,19,24,32H,8-15H2;1-9,14-15,28H,10-13,27H2/t27-;;/m1../s1.
What are the key properties of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile?
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile has a molecular weight of 1424.72 g/mol, XLogP of 14.71, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile is sourced from PubChem (CID 159968091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).