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

C27H22N4O2 — CID 118537743

IUPAC5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31)
InChIKeyLARUOSVANYWRFG-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.81
Rot. Bonds4

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

5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537743) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537743
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31)
InChIKeyLARUOSVANYWRFG-UHFFFAOYSA-N
XLogP5.81
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
2,3-Pyridinediamine, N3-[[5-(1H-indol-6-yl)-2-(phenylmethoxy)phenyl]methyl]-
CID 11517373
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
CID 46236221
3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9820163
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
4-N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidine-2,4-diamine
CID 10238471
N-[(1R)-1-phenylethyl]-6-(2-propan-2-yloxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162647772
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240
2-[2,3'']Bipyridinyl-6''-yl-1-(2,3-dihydro-benzofuran-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10203901
2-(4-Fluoro-phenyl)-4-(3-methoxy-benzyloxy)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CID 10789231
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537743) is 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5[nH]ccc5c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is LARUOSVANYWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-16-20-13-17(2-4-26(20)33-21-7-11-32-12-8-21)22-6-10-30-27-23(22)15-25(31-27)18-1-3-24-19(14-18)5-9-29-24/h1-6,9-10,13-15,21,29H,7-8,11-12H2,(H,30,31).
What are the key properties of 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).