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

C31H31N3O3 — CID 118551884

IUPAC5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1
InChIInChI=1S/C31H31N3O3/c1-21-17-24(34-11-15-36-16-12-34)6-7-26(21)30-19-28-27(3-2-4-29(28)33-30)22-5-8-31(23(18-22)20-32)37-25-9-13-35-14-10-25/h2-8,17-19,25,33H,9-16H2,1H3
InChIKeyAYRZORUBYQLXAB-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.08
Rot. Bonds5

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

5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551884) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551884
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1
InChIInChI=1S/C31H31N3O3/c1-21-17-24(34-11-15-36-16-12-34)6-7-26(21)30-19-28-27(3-2-4-29(28)33-30)22-5-8-31(23(18-22)20-32)37-25-9-13-35-14-10-25/h2-8,17-19,25,33H,9-16H2,1H3
InChIKeyAYRZORUBYQLXAB-UHFFFAOYSA-N
XLogP6.08
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551884) is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.
What is the InChIKey of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is AYRZORUBYQLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-21-17-24(34-11-15-36-16-12-34)6-7-26(21)30-19-28-27(3-2-4-29(28)33-30)22-5-8-31(23(18-22)20-32)37-25-9-13-35-14-10-25/h2-8,17-19,25,33H,9-16H2,1H3.
What are the key properties of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 493.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).