2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

C26H33N3O5 — CID 90803289

About 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid

2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (PubChem CID 90803289) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
• PubChem CID: 90803289
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
• SMILES: CCOC(C)n1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2cccnc21
• InChI: InChI=1S/C26H33N3O5/c1-4-33-18(2)29-17-23(21-6-5-11-27-25(21)29)19-9-12-28(13-10-19)14-15-34-24-16-20(32-3)7-8-22(24)26(30)31/h5-8,11,16-19H,4,9-10,12-15H2,1-3H3,(H,30,31)
• InChIKey: CJFTYLZYQOZLOD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (CID 90803289) is 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.

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

The canonical SMILES for 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is CCOC(C)n1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2cccnc21.

What is the InChIKey of 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?

The InChIKey is CJFTYLZYQOZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-33-18(2)29-17-23(21-6-5-11-27-25(21)29)19-9-12-28(13-10-19)14-15-34-24-16-20(32-3)7-8-22(24)26(30)31/h5-8,11,16-19H,4,9-10,12-15H2,1-3H3,(H,30,31).

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

2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid has a molecular weight of 467.57 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 90803289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).