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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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).