2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C26H27N3O4 — CID 91273994

About 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 91273994) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• PubChem CID: 91273994
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccccc1OCCN1CCC(c2c[nH]c3c(Cc4ccco4)nccc23)CC1
• InChI: InChI=1S/C26H27N3O4/c30-26(31)21-5-1-2-6-24(21)33-15-13-29-11-8-18(9-12-29)22-17-28-25-20(22)7-10-27-23(25)16-19-4-3-14-32-19/h1-7,10,14,17-18,28H,8-9,11-13,15-16H2,(H,30,31)
• InChIKey: QLNSQWJUMNDNRG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 91273994) is 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2c[nH]c3c(Cc4ccco4)nccc23)CC1.

What is the InChIKey of 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

The InChIKey is QLNSQWJUMNDNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-26(31)21-5-1-2-6-24(21)33-15-13-29-11-8-18(9-12-29)22-17-28-25-20(22)7-10-27-23(25)16-19-4-3-14-32-19/h1-7,10,14,17-18,28H,8-9,11-13,15-16H2,(H,30,31).

What are the key properties of 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid?

2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[7-(furan-2-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 91273994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).