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

C30H29N3O3 — CID 118551953

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C30H29N3O3/c31-19-23-17-22(8-11-30(23)36-25-3-2-14-35-20-25)26-4-1-5-28-27(26)18-29(32-28)21-6-9-24(10-7-21)33-12-15-34-16-13-33/h1,4-11,17-18,25,32H,2-3,12-16,20H2
InChIKeyWCVCLQSWUWIQTJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.77
Rot. Bonds5

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

5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile (PubChem CID 118551953) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
PubChem CID118551953
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1
InChIInChI=1S/C30H29N3O3/c31-19-23-17-22(8-11-30(23)36-25-3-2-14-35-20-25)26-4-1-5-28-27(26)18-29(32-28)21-6-9-24(10-7-21)33-12-15-34-16-13-33/h1,4-11,17-18,25,32H,2-3,12-16,20H2
InChIKeyWCVCLQSWUWIQTJ-UHFFFAOYSA-N
XLogP5.77
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 118552158
5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118552152
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118537451
methane;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 159158464
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
CID 162202010
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
5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
CID 118552169
5-amino-2-(oxan-3-yloxy)benzonitrile
CID 107134087
2-(oxan-4-yloxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551942
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile (CID 118551953) is 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The InChIKey is WCVCLQSWUWIQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c31-19-23-17-22(8-11-30(23)36-25-3-2-14-35-20-25)26-4-1-5-28-27(26)18-29(32-28)21-6-9-24(10-7-21)33-12-15-34-16-13-33/h1,4-11,17-18,25,32H,2-3,12-16,20H2.
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile has a molecular weight of 479.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile is sourced from PubChem (CID 118551953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).