2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile

C26H24N4O3 — CID 118551808

IUPAC2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H24N4O3/c27-12-18-10-17(4-5-26(18)33-21-6-8-31-9-7-21)22-2-1-3-24-23(22)11-25(29-24)19-13-28-30(14-19)20-15-32-16-20/h1-5,10-11,13-14,20-21,29H,6-9,15-16H2
InChIKeyKYFPSBXEWFUXIX-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.70
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (PubChem CID 118551808) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
PubChem CID118551808
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H24N4O3/c27-12-18-10-17(4-5-26(18)33-21-6-8-31-9-7-21)22-2-1-3-24-23(22)11-25(29-24)19-13-28-30(14-19)20-15-32-16-20/h1-5,10-11,13-14,20-21,29H,6-9,15-16H2
InChIKeyKYFPSBXEWFUXIX-UHFFFAOYSA-N
XLogP4.70
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

A-443654
CID 10172943
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
4-Indolylamino-5-phenyl-3-pyridinecarbonitrile, 12e
CID 24865618
(S)-1-(5-(3-ethyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 10150925
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 24825721
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44511325
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-(pyrrolidin-1-yl)piperidin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44573875
5-(4-(2-(2-(dimethylamino)ethylamino)ethoxy)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 44573902
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-morpholinoethoxy)phenyl)nicotinonitrile
CID 44574312
4-(4-methyl-1H-indol-5-ylamino)-5-(2-(2-(pyrrolidin-1-yl)ethoxy)styryl)nicotinonitrile
CID 45484990
4-(4-methyl-1H-indol-5-ylamino)-5-(3-(2-(pyrrolidin-1-yl)ethoxy)styryl)nicotinonitrile
CID 45484994
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(pyrrolidin-1-yl)ethoxy)styryl)nicotinonitrile
CID 45485016

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (CID 118551808) is 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The InChIKey is KYFPSBXEWFUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c27-12-18-10-17(4-5-26(18)33-21-6-8-31-9-7-21)22-2-1-3-24-23(22)11-25(29-24)19-13-28-30(14-19)20-15-32-16-20/h1-5,10-11,13-14,20-21,29H,6-9,15-16H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile has a molecular weight of 440.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).