methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H25ClN4O4 — CID 26143152

About methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26143152) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26143152
• Molecular Formula: C25H25ClN4O4
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.16
• IUPAC Name: methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(Cl)c3)cnc2n1CC(C)C
• InChI: InChI=1S/C25H25ClN4O4/c1-15(2)13-30-22(25(32)33-3)21(29-24(31)17-7-8-34-14-17)20-10-19(12-28-23(20)30)27-11-16-5-4-6-18(26)9-16/h4-10,12,14-15,27H,11,13H2,1-3H3,(H,29,31)
• InChIKey: ZVAOBJCJIHQSRZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26143152) is methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(Cl)c3)cnc2n1CC(C)C.

What is the InChIKey of methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is ZVAOBJCJIHQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-15(2)13-30-22(25(32)33-3)21(29-24(31)17-7-8-34-14-17)20-10-19(12-28-23(20)30)27-11-16-5-4-6-18(26)9-16/h4-10,12,14-15,27H,11,13H2,1-3H3,(H,29,31).

What are the key properties of methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.95 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26143152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).