methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H26N4O6 — CID 26142025

About methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26142025) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26142025
• Molecular Formula: C28H26N4O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccccc2)c(C(=O)OC)n3Cc2ccco2)o1
• InChI: InChI=1S/C28H26N4O6/c1-35-17-22-11-10-20(38-22)15-29-19-13-23-24(31-27(33)18-7-4-3-5-8-18)25(28(34)36-2)32(26(23)30-14-19)16-21-9-6-12-37-21/h3-14,29H,15-17H2,1-2H3,(H,31,33)
• InChIKey: XNYSFXHUNBLEJG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26142025) is methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccccc2)c(C(=O)OC)n3Cc2ccco2)o1.

What is the InChIKey of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is XNYSFXHUNBLEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-35-17-22-11-10-20(38-22)15-29-19-13-23-24(31-27(33)18-7-4-3-5-8-18)25(28(34)36-2)32(26(23)30-14-19)16-21-9-6-12-37-21/h3-14,29H,15-17H2,1-2H3,(H,31,33).

What are the key properties of methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[[5-(methoxymethyl)furan-2-yl]methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26142025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).