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

C25H23N3 — CID 118152078

IUPAC4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C25H23N3/c1-3-4-14-28-15-13-23-24(28)16-22(20-11-7-19(17-26)8-12-20)25(27-23)21-9-5-18(2)6-10-21/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyZLCNYFVJEPAZKN-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.35
Rot. Bonds5

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

4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (PubChem CID 118152078) has the molecular formula C25H23N3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
PubChem CID118152078
Molecular FormulaC25H23N3
Molecular Weight365.48 g/mol
Exact Mass365.19
IUPAC Name4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
SMILESCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21
InChIInChI=1S/C25H23N3/c1-3-4-14-28-15-13-23-24(28)16-22(20-11-7-19(17-26)8-12-20)25(27-23)21-9-5-18(2)6-10-21/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyZLCNYFVJEPAZKN-UHFFFAOYSA-N
XLogP6.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-methylphenyl)-1-[[(2R)-oxocan-2-yl]methyl]pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 167185405
4-[1-[3-(propylamino)propyl]-5-(3,3,3-trifluoropropoxy)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 144862826
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
5-butyl-2-chloropyrrolo[3,2-d]pyrimidine
CID 123957394
tert-butyl (3R)-3-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 121289765
3-butyl-2-(4-fluorophenyl)benzimidazole-5-carbonitrile
CID 44543222
4-[1-[(2R)-2-but-3-enoxypentyl]-5-(4-methylphenyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile;molecular hydrogen
CID 145029408
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
tert-butyl (2S)-2-[[6-(4-cyanophenyl)-5-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 121289766
4-(5-amino-1-butyl-2-cyclopropylimidazol-4-yl)benzonitrile
CID 62220577
tert-butyl (2R)-2-[1-[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-1-yl]ethenyl]morpholine-4-carboxylate
CID 167185398

Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile (CID 118152078) is 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is CCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
The InChIKey is ZLCNYFVJEPAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3/c1-3-4-14-28-15-13-23-24(28)16-22(20-11-7-19(17-26)8-12-20)25(27-23)21-9-5-18(2)6-10-21/h5-13,15-16H,3-4,14H2,1-2H3.
What are the key properties of 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile?
4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile has a molecular weight of 365.48 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 118152078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).