3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile

C27H24ClN5 — CID 11744670

IUPAC3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1
InChIInChI=1S/C27H24ClN5/c1-4-25-31-26-17(2)12-18(3)30-27(26)33(25)15-19-8-9-24-20(13-19)10-11-32(24)16-22-21(14-29)6-5-7-23(22)28/h5-13H,4,15-16H2,1-3H3
InChIKeyYSISIAXMMNHFBH-UHFFFAOYSA-N
MW453.98 g/mol
LogP6.19
Rot. Bonds5

About 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile

3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 11744670) has the molecular formula C27H24ClN5 and a molecular weight of 453.98 g/mol. Its IUPAC name is 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID11744670
Molecular FormulaC27H24ClN5
Molecular Weight453.98 g/mol
Exact Mass453.17
IUPAC Name3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1
InChIInChI=1S/C27H24ClN5/c1-4-25-31-26-17(2)12-18(3)30-27(26)33(25)15-19-8-9-24-20(13-19)10-11-32(24)16-22-21(14-29)6-5-7-23(22)28/h5-13H,4,15-16H2,1-3H3
InChIKeyYSISIAXMMNHFBH-UHFFFAOYSA-N
XLogP6.19
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile (CID 11744670) is 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1.
What is the InChIKey of 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is YSISIAXMMNHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5/c1-4-25-31-26-17(2)12-18(3)30-27(26)33(25)15-19-8-9-24-20(13-19)10-11-32(24)16-22-21(14-29)6-5-7-23(22)28/h5-13H,4,15-16H2,1-3H3.
What are the key properties of 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 453.98 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11744670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).