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

C26H33N3O5 — CID 91602797

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

2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (PubChem CID 91602797) 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-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
• PubChem CID: 91602797
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
• SMILES: CCOC(C)n1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccncc21
• InChI: InChI=1S/C26H33N3O5/c1-4-33-18(2)29-17-23(21-7-10-27-16-24(21)29)19-8-11-28(12-9-19)13-14-34-25-15-20(32-3)5-6-22(25)26(30)31/h5-7,10,15-19H,4,8-9,11-14H2,1-3H3,(H,30,31)
• InChIKey: HUGHMNSICWRNRW-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-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?

The IUPAC name of 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid (CID 91602797) is 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]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-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid?

The canonical SMILES for 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is CCOC(C)n1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccncc21.

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

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

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

2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]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-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 91602797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).