methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate

C28H28N4O2 — CID 139617878

IUPACmethyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate
SMILESCCc1nc2c(C)c(C)c(C)nc2n1-c1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H28N4O2/c1-6-25-30-26-18(3)17(2)19(4)29-27(26)32(25)22-11-12-24-20(15-22)13-14-31(24)16-21-9-7-8-10-23(21)28(33)34-5/h7-15H,6,16H2,1-5H3
InChIKeyQGAFMMQJABCXKQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.70
Rot. Bonds5

About methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate

methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate (PubChem CID 139617878) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate
PubChem CID139617878
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Namemethyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate
SMILESCCc1nc2c(C)c(C)c(C)nc2n1-c1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C28H28N4O2/c1-6-25-30-26-18(3)17(2)19(4)29-27(26)32(25)22-11-12-24-20(15-22)13-14-31(24)16-21-9-7-8-10-23(21)28(33)34-5/h7-15H,6,16H2,1-5H3
InChIKeyQGAFMMQJABCXKQ-UHFFFAOYSA-N
XLogP5.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate (CID 139617878) is methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate is CCc1nc2c(C)c(C)c(C)nc2n1-c1ccc2c(ccn2Cc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate?
The InChIKey is QGAFMMQJABCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-6-25-30-26-18(3)17(2)19(4)29-27(26)32(25)22-11-12-24-20(15-22)13-14-31(24)16-21-9-7-8-10-23(21)28(33)34-5/h7-15H,6,16H2,1-5H3.
What are the key properties of methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate?
methyl 2-[[5-(2-ethyl-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.70, 5 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-5,6,7-trimethylimidazo[4,5-b]pyridin-3-yl)indol-1-yl]methyl]benzoate is sourced from PubChem (CID 139617878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).