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

C26H33N3O4 — CID 91487201

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

methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (PubChem CID 91487201) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
• PubChem CID: 91487201
• Molecular Formula: C26H33N3O4
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.25
• IUPAC Name: methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
• SMILES: CCOC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21
• InChI: InChI=1S/C26H33N3O4/c1-4-32-19(2)29-18-23(21-9-7-13-27-25(21)29)20-11-14-28(15-12-20)16-17-33-24-10-6-5-8-22(24)26(30)31-3/h5-10,13,18-20H,4,11-12,14-17H2,1-3H3
• InChIKey: NPCRVUQLINQDHW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (CID 91487201) is methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

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

The canonical SMILES for methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is CCOC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)OC)CC2)c2cccnc21.

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

The InChIKey is NPCRVUQLINQDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-4-32-19(2)29-18-23(21-9-7-13-27-25(21)29)20-11-14-28(15-12-20)16-17-33-24-10-6-5-8-22(24)26(30)31-3/h5-10,13,18-20H,4,11-12,14-17H2,1-3H3.

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

methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate has a molecular weight of 451.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 91487201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).