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

C27H25N5 — CID 10251520

IUPAC2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1
InChIInChI=1S/C27H25N5/c1-4-25-30-26-18(2)13-19(3)29-27(26)32(25)16-20-9-10-24-21(14-20)11-12-31(24)17-23-8-6-5-7-22(23)15-28/h5-14H,4,16-17H2,1-3H3
InChIKeyVUGCAPQTINWIHC-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.53
Rot. Bonds5

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

2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 10251520) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID10251520
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1
InChIInChI=1S/C27H25N5/c1-4-25-30-26-18(2)13-19(3)29-27(26)32(25)16-20-9-10-24-21(14-20)11-12-31(24)17-23-8-6-5-7-22(23)15-28/h5-14H,4,16-17H2,1-3H3
InChIKeyVUGCAPQTINWIHC-UHFFFAOYSA-N
XLogP5.53
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile (CID 10251520) is 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 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 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(ccn2Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is VUGCAPQTINWIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-4-25-30-26-18(2)13-19(3)29-27(26)32(25)16-20-9-10-24-21(14-20)11-12-31(24)17-23-8-6-5-7-22(23)15-28/h5-14H,4,16-17H2,1-3H3.
What are the key properties of 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile?
2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10251520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).