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

C28H28N4O2 — CID 158814530

IUPAC5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(CN5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,33)23-7-5-19(6-8-23)26-16-24-25(31-26)9-10-30-27(24)20-3-4-21(22(15-20)17-29)18-32-11-13-34-14-12-32/h3-10,15-16,31,33H,11-14,18H2,1-2H3
InChIKeyAXEYKTYBKGTFBU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.83
Rot. Bonds5

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

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 158814530) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID158814530
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(CN5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1
InChIInChI=1S/C28H28N4O2/c1-28(2,33)23-7-5-19(6-8-23)26-16-24-25(31-26)9-10-30-27(24)20-3-4-21(22(15-20)17-29)18-32-11-13-34-14-12-32/h3-10,15-16,31,33H,11-14,18H2,1-2H3
InChIKeyAXEYKTYBKGTFBU-UHFFFAOYSA-N
XLogP4.83
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-hydroxypropan-2-yl)phenyl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118551996
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
2-(oxan-4-yloxy)-5-[2-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551900
5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
CID 118537804
benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973141
2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944365
acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 144973280
5-[2-[4-(2,2-difluoropropanoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-4-yl]benzonitrile
CID 161059330
1-[3-ethyl-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 141420494
4-[[4-(4-imidazolidin-1-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]methyl]morpholine
CID 123807409
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641

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-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile (CID 158814530) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(CN5CCOCC5)c(C#N)c4)nccc3[nH]2)cc1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is AXEYKTYBKGTFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-28(2,33)23-7-5-19(6-8-23)26-16-24-25(31-26)9-10-30-27(24)20-3-4-21(22(15-20)17-29)18-32-11-13-34-14-12-32/h3-10,15-16,31,33H,11-14,18H2,1-2H3.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 452.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 158814530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).