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

C24H30N4O4 — CID 26137108

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

methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137108) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26137108
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C
• InChI: InChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29)
• InChIKey: VMOWFMQEWHBSQZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137108) is methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C.

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

The InChIKey is VMOWFMQEWHBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29).

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

methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).