1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid

C29H27N3O2 — CID 11975313

About 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid

1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid (PubChem CID 11975313) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid
• PubChem CID: 11975313
• Molecular Formula: C29H27N3O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid
• SMILES: C=C1C(C(=O)O)=C(c2ccc(Cn3c(CCC)nc4c(C)cc(C)nc43)cc2)c2ccccc21
• InChI: InChI=1S/C29H27N3O2/c1-5-8-24-31-27-17(2)15-18(3)30-28(27)32(24)16-20-11-13-21(14-12-20)26-23-10-7-6-9-22(23)19(4)25(26)29(33)34/h6-7,9-15H,4-5,8,16H2,1-3H3,(H,33,34)
• InChIKey: OOZITMNQRFVGCQ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid?

The IUPAC name of 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid (CID 11975313) is 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid.

What is the SMILES notation for 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid?

The canonical SMILES for 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid is C=C1C(C(=O)O)=C(c2ccc(Cn3c(CCC)nc4c(C)cc(C)nc43)cc2)c2ccccc21.

What is the InChIKey of 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid?

The InChIKey is OOZITMNQRFVGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-5-8-24-31-27-17(2)15-18(3)30-28(27)32(24)16-20-11-13-21(14-12-20)26-23-10-7-6-9-22(23)19(4)25(26)29(33)34/h6-7,9-15H,4-5,8,16H2,1-3H3,(H,33,34).

What are the key properties of 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid?

1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid is sourced from PubChem (CID 11975313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).