5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C86H83N11O9 — CID 159280621

IUPAC5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/2C29H28N4O3.C28H27N3O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;30-19-22-16-21(4-5-28(22)36-24-7-12-34-13-8-24)29-25-18-27(32-26(25)6-9-31-29)20-2-1-3-23(17-20)33-10-14-35-15-11-33;1-28(2,32)21-6-3-18(4-7-21)25-16-23-24(31-25)9-12-30-27(23)19-5-8-26(20(15-19)17-29)34-22-10-13-33-14-11-22/h1-7,10,17-18,24,32H,8-9,11-16H2;1-6,9,16-18,24,32H,7-8,10-15H2;3-9,12,15-16,22,31-32H,10-11,13-14H2,1-2H3
InChIKeyKYWGAZHPWSOYDG-UHFFFAOYSA-N
MW1414.68 g/mol
LogP15.88
Rot. Bonds15

About 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159280621) has the molecular formula C86H83N11O9 and a molecular weight of 1414.68 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159280621
Molecular FormulaC86H83N11O9
Molecular Weight1414.68 g/mol
Exact Mass1413.64
IUPAC Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/2C29H28N4O3.C28H27N3O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;30-19-22-16-21(4-5-28(22)36-24-7-12-34-13-8-24)29-25-18-27(32-26(25)6-9-31-29)20-2-1-3-23(17-20)33-10-14-35-15-11-33;1-28(2,32)21-6-3-18(4-7-21)25-16-23-24(31-25)9-12-30-27(23)19-5-8-26(20(15-19)17-29)34-22-10-13-33-14-11-22/h1-7,10,17-18,24,32H,8-9,11-16H2;1-6,9,16-18,24,32H,7-8,10-15H2;3-9,12,15-16,22,31-32H,10-11,13-14H2,1-2H3
InChIKeyKYWGAZHPWSOYDG-UHFFFAOYSA-N
XLogP15.88
TPSA257.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.68
LogP ≤ 515.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551989
2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158411567
2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160688799
2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 160847243
5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551846
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551851
2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551853
5-[2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551886
5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118551895
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-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551942
5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118551945

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159280621) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KYWGAZHPWSOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28N4O3.C28H27N3O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;30-19-22-16-21(4-5-28(22)36-24-7-12-34-13-8-24)29-25-18-27(32-26(25)6-9-31-29)20-2-1-3-23(17-20)33-10-14-35-15-11-33;1-28(2,32)21-6-3-18(4-7-21)25-16-23-24(31-25)9-12-30-27(23)19-5-8-26(20(15-19)17-29)34-22-10-13-33-14-11-22/h1-7,10,17-18,24,32H,8-9,11-16H2;1-6,9,16-18,24,32H,7-8,10-15H2;3-9,12,15-16,22,31-32H,10-11,13-14H2,1-2H3.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1414.68 g/mol, XLogP of 15.88, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159280621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).