methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate

C22H26N4O4 — CID 135308475

About methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate

methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate (PubChem CID 135308475) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
• PubChem CID: 135308475
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(-c2cc3ccn(CCCNC(=O)OC(C)(C)C)c3cn2)c1
• InChI: InChI=1S/C22H26N4O4/c1-22(2,3)30-21(28)24-8-5-10-26-11-7-15-12-18(25-14-19(15)26)17-13-16(6-9-23-17)20(27)29-4/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,24,28)
• InChIKey: PXMBFQVGJWMZAM-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate?

The IUPAC name of methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate (CID 135308475) is methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate?

The canonical SMILES for methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc3ccn(CCCNC(=O)OC(C)(C)C)c3cn2)c1.

What is the InChIKey of methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate?

The InChIKey is PXMBFQVGJWMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-22(2,3)30-21(28)24-8-5-10-26-11-7-15-12-18(25-14-19(15)26)17-13-16(6-9-23-17)20(27)29-4/h6-7,9,11-14H,5,8,10H2,1-4H3,(H,24,28).

What are the key properties of methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate?

methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 135308475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).