methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

C19H22N4O5 — CID 45159807

About methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159807) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45159807
• Molecular Formula: C19H22N4O5
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.16
• IUPAC Name: methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC(C)CCO)cnc2n1C
• InChI: InChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25)
• InChIKey: SGZHSMOKZHIPKD-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159807) is methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccco2)c2cc(NC(C)CCO)cnc2n1C.

What is the InChIKey of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is SGZHSMOKZHIPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25).

What are the key properties of methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(furan-2-carbonylamino)-5-(4-hydroxybutan-2-ylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).