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

C28H28N4O2 — CID 11744592

IUPACmethyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H28N4O2/c1-5-25-30-26-18(2)14-19(3)29-27(26)32(25)16-20-10-11-24-21(15-20)12-13-31(24)17-22-8-6-7-9-23(22)28(33)34-4/h6-15H,5,16-17H2,1-4H3
InChIKeyOAOQVFREJZTPOH-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.45
Rot. Bonds6

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

methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate (PubChem CID 11744592) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate
PubChem CID11744592
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Namemethyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H28N4O2/c1-5-25-30-26-18(2)14-19(3)29-27(26)32(25)16-20-10-11-24-21(15-20)12-13-31(24)17-22-8-6-7-9-23(22)28(33)34-4/h6-15H,5,16-17H2,1-4H3
InChIKeyOAOQVFREJZTPOH-UHFFFAOYSA-N
XLogP5.45
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate (CID 11744592) is methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate?
The InChIKey is OAOQVFREJZTPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-5-25-30-26-18(2)14-19(3)29-27(26)32(25)16-20-10-11-24-21(15-20)12-13-31(24)17-22-8-6-7-9-23(22)28(33)34-4/h6-15H,5,16-17H2,1-4H3.
What are the key properties of methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate?
methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 11744592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).