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

C24H29N3O4 — CID 90971983

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

2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 90971983) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• PubChem CID: 90971983
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• SMILES: COC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccnc21
• InChI: InChI=1S/C24H29N3O4/c1-17(30-2)27-16-21(19-7-5-11-25-23(19)27)18-9-12-26(13-10-18)14-15-31-22-8-4-3-6-20(22)24(28)29/h3-8,11,16-18H,9-10,12-15H2,1-2H3,(H,28,29)
• InChIKey: NSWRWUACOXELCI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 90971983) is 2-[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-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is COC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cccnc21.

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

The InChIKey is NSWRWUACOXELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17(30-2)27-16-21(19-7-5-11-25-23(19)27)18-9-12-26(13-10-18)14-15-31-22-8-4-3-6-20(22)24(28)29/h3-8,11,16-18H,9-10,12-15H2,1-2H3,(H,28,29).

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

2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 90971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).