5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C30H30N4O3 — CID 118537762

IUPAC5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1
InChIInChI=1S/C30H30N4O3/c1-20-16-23(34-10-14-36-15-11-34)3-4-25(20)28-18-27-26(6-9-32-30(27)33-28)21-2-5-29(22(17-21)19-31)37-24-7-12-35-13-8-24/h2-6,9,16-18,24H,7-8,10-15H2,1H3,(H,32,33)
InChIKeyPERZEHQGYVAHOZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.47
Rot. Bonds5

About 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537762) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537762
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1
InChIInChI=1S/C30H30N4O3/c1-20-16-23(34-10-14-36-15-11-34)3-4-25(20)28-18-27-26(6-9-32-30(27)33-28)21-2-5-29(22(17-21)19-31)37-24-7-12-35-13-8-24/h2-6,9,16-18,24H,7-8,10-15H2,1H3,(H,32,33)
InChIKeyPERZEHQGYVAHOZ-UHFFFAOYSA-N
XLogP5.47
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537762) is 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1cc(N2CCOCC2)ccc1-c1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)ccnc2[nH]1.
What is the InChIKey of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is PERZEHQGYVAHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-16-23(34-10-14-36-15-11-34)3-4-25(20)28-18-27-26(6-9-32-30(27)33-28)21-2-5-29(22(17-21)19-31)37-24-7-12-35-13-8-24/h2-6,9,16-18,24H,7-8,10-15H2,1H3,(H,32,33).
What are the key properties of 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).