2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid

C26H25N3O2 — CID 19008921

IUPAC2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C26H25N3O2/c1-4-23-28-24-15(2)13-16(3)27-25(24)29(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)26(30)31/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,30,31)
InChIKeyZLQWORCJNMWSGD-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.51
Rot. Bonds4

About 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid

2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid (PubChem CID 19008921) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
PubChem CID19008921
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIInChI=1S/C26H25N3O2/c1-4-23-28-24-15(2)13-16(3)27-25(24)29(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)26(30)31/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,30,31)
InChIKeyZLQWORCJNMWSGD-UHFFFAOYSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The IUPAC name of 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid (CID 19008921) is 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid.
What is the SMILES notation for 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The canonical SMILES for 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid is CCc1nc2c(C)cc(C)nc2n1C1CCc2cc(-c3ccccc3C(=O)O)ccc21.
What is the InChIKey of 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
The InChIKey is ZLQWORCJNMWSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-4-23-28-24-15(2)13-16(3)27-25(24)29(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)26(30)31/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid?
2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid has a molecular weight of 411.51 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-5-yl]benzoic acid is sourced from PubChem (CID 19008921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).