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

C30H29N3O3 — CID 118551816

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H29N3O3/c31-20-23-18-22(6-9-30(23)36-25-10-14-34-15-11-25)26-2-1-3-28-27(26)19-29(32-28)21-4-7-24(8-5-21)33-12-16-35-17-13-33/h1-9,18-19,25,32H,10-17H2
InChIKeyIAUMNBOHAJJZBD-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.77
Rot. Bonds5

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

5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551816) 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-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551816
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H29N3O3/c31-20-23-18-22(6-9-30(23)36-25-10-14-34-15-11-25)26-2-1-3-28-27(26)19-29(32-28)21-4-7-24(8-5-21)33-12-16-35-17-13-33/h1-9,18-19,25,32H,10-17H2
InChIKeyIAUMNBOHAJJZBD-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-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551816) is 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is IAUMNBOHAJJZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c31-20-23-18-22(6-9-30(23)36-25-10-14-34-15-11-25)26-2-1-3-28-27(26)19-29(32-28)21-4-7-24(8-5-21)33-12-16-35-17-13-33/h1-9,18-19,25,32H,10-17H2.
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-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-4-yloxy)benzonitrile is sourced from PubChem (CID 118551816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).