methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H30N4O5 — CID 26136995

About methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26136995) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26136995
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(OC)c3)cnc2n1CCc1ccc(OC)cc1
• InChI: InChI=1S/C28H30N4O5/c1-18(33)31-25-24-15-21(29-16-20-6-5-7-23(14-20)36-3)17-30-27(24)32(26(25)28(34)37-4)13-12-19-8-10-22(35-2)11-9-19/h5-11,14-15,17,29H,12-13,16H2,1-4H3,(H,31,33)
• InChIKey: DZYZNUHNFJBPLP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26136995) is methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(OC)c3)cnc2n1CCc1ccc(OC)cc1.

What is the InChIKey of methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is DZYZNUHNFJBPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-18(33)31-25-24-15-21(29-16-20-6-5-7-23(14-20)36-3)17-30-27(24)32(26(25)28(34)37-4)13-12-19-8-10-22(35-2)11-9-19/h5-11,14-15,17,29H,12-13,16H2,1-4H3,(H,31,33).

What are the key properties of methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26136995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).