2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C25H31N3O5 — CID 91063014

About 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 91063014) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• PubChem CID: 91063014
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• SMILES: COc1cccc(OCCN2CCC(c3cn(C(C)OC)c4ncccc34)CC2)c1C(=O)O
• InChI: InChI=1S/C25H31N3O5/c1-17(31-2)28-16-20(19-6-5-11-26-24(19)28)18-9-12-27(13-10-18)14-15-33-22-8-4-7-21(32-3)23(22)25(29)30/h4-8,11,16-18H,9-10,12-15H2,1-3H3,(H,29,30)
• InChIKey: NJEVELBOBPGGAV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The IUPAC name of 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 91063014) is 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

What is the SMILES notation for 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is COc1cccc(OCCN2CCC(c3cn(C(C)OC)c4ncccc34)CC2)c1C(=O)O.

What is the InChIKey of 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The InChIKey is NJEVELBOBPGGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(31-2)28-16-20(19-6-5-11-26-24(19)28)18-9-12-27(13-10-18)14-15-33-22-8-4-7-21(32-3)23(22)25(29)30/h4-8,11,16-18H,9-10,12-15H2,1-3H3,(H,29,30).

What are the key properties of 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 91063014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).