4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

C26H24N4O — CID 118152099

IUPAC4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(C[C@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H24N4O/c1-18-2-6-21(7-3-18)26-23(20-8-4-19(15-27)5-9-20)14-25-24(29-26)10-12-30(25)17-22-16-28-11-13-31-22/h2-10,12,14,22,28H,11,13,16-17H2,1H3/t22-/m1/s1
InChIKeyJTUSSXUXXQDOBM-JOCHJYFZSA-N
MW408.51 g/mol
LogP4.54
Rot. Bonds4

About 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile

4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118152099) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118152099
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccn(C[C@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H24N4O/c1-18-2-6-21(7-3-18)26-23(20-8-4-19(15-27)5-9-20)14-25-24(29-26)10-12-30(25)17-22-16-28-11-13-31-22/h2-10,12,14,22,28H,11,13,16-17H2,1H3/t22-/m1/s1
InChIKeyJTUSSXUXXQDOBM-JOCHJYFZSA-N
XLogP4.54
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118152099) is 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is Cc1ccc(-c2nc3ccn(C[C@H]4CNCCO4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is JTUSSXUXXQDOBM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O/c1-18-2-6-21(7-3-18)26-23(20-8-4-19(15-27)5-9-20)14-25-24(29-26)10-12-30(25)17-22-16-28-11-13-31-22/h2-10,12,14,22,28H,11,13,16-17H2,1H3/t22-/m1/s1.
What are the key properties of 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-1-[[(2R)-morpholin-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118152099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).