5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H26N4O3 — CID 144973288

IUPAC5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCNCc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1C=O
InChIInChI=1S/C28H26N4O3/c1-30-16-20-3-2-19(13-22(20)17-33)26-14-25-24(6-9-31-28(25)32-26)18-4-5-27(21(12-18)15-29)35-23-7-10-34-11-8-23/h2-6,9,12-14,17,23,30H,7-8,10-11,16H2,1H3,(H,31,32)
InChIKeyQMGXYJNBWPAKJL-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.86
Rot. Bonds7

About 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973288) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID144973288
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCNCc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1C=O
InChIInChI=1S/C28H26N4O3/c1-30-16-20-3-2-19(13-22(20)17-33)26-14-25-24(6-9-31-28(25)32-26)18-4-5-27(21(12-18)15-29)35-23-7-10-34-11-8-23/h2-6,9,12-14,17,23,30H,7-8,10-11,16H2,1H3,(H,31,32)
InChIKeyQMGXYJNBWPAKJL-UHFFFAOYSA-N
XLogP4.86
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537675
benzenethiol;5-[2-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973187
5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537627
5-[2-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537430
2-(oxan-4-yloxy)-5-[2-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537365
2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 163604825
benzenethiol;ethane;5-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973141
benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973270
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
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
2-(oxan-4-yloxy)-5-[2-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551900
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551942

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 144973288) is 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CNCc1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1C=O.
What is the InChIKey of 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is QMGXYJNBWPAKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-30-16-20-3-2-19(13-22(20)17-33)26-14-25-24(6-9-31-28(25)32-26)18-4-5-27(21(12-18)15-29)35-23-7-10-34-11-8-23/h2-6,9,12-14,17,23,30H,7-8,10-11,16H2,1H3,(H,31,32).
What are the key properties of 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 466.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-formyl-4-(methylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).