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

C27H29N3O4 — CID 91101061

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

methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (PubChem CID 91101061) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
• PubChem CID: 91101061
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
• SMILES: COC(=O)c1ccccc1OCCN1CCC(c2c[nH]c3nccc(Cc4ccoc4)c23)CC1
• InChI: InChI=1S/C27H29N3O4/c1-32-27(31)22-4-2-3-5-24(22)34-15-13-30-11-7-20(8-12-30)23-17-29-26-25(23)21(6-10-28-26)16-19-9-14-33-18-19/h2-6,9-10,14,17-18,20H,7-8,11-13,15-16H2,1H3,(H,28,29)
• InChIKey: GDFBTHMKLYSBNK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate (CID 91101061) is methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate.

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

The canonical SMILES for methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is COC(=O)c1ccccc1OCCN1CCC(c2c[nH]c3nccc(Cc4ccoc4)c23)CC1.

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

The InChIKey is GDFBTHMKLYSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-32-27(31)22-4-2-3-5-24(22)34-15-13-30-11-7-20(8-12-30)23-17-29-26-25(23)21(6-10-28-26)16-19-9-14-33-18-19/h2-6,9-10,14,17-18,20H,7-8,11-13,15-16H2,1H3,(H,28,29).

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

methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate has a molecular weight of 459.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[4-(furan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 91101061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).