tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C29H30N4O5 — CID 67951913

About tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 67951913) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 67951913
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)cc12)c1ccccc1
• InChI: InChI=1S/C29H30N4O5/c1-28(2,3)38-27(35)33-18-24(23-14-20(15-30-26(23)33)21-16-31-32(5)17-21)25(34)12-13-29(4,37-19-36-6)22-10-8-7-9-11-22/h7-11,14-18H,19H2,1-6H3
• InChIKey: YAIFWDCIRAYXKS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 97.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 67951913) is tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is COCOC(C)(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C)c3)cc12)c1ccccc1.

What is the InChIKey of tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is YAIFWDCIRAYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-28(2,3)38-27(35)33-18-24(23-14-20(15-30-26(23)33)21-16-31-32(5)17-21)25(34)12-13-29(4,37-19-36-6)22-10-8-7-9-11-22/h7-11,14-18H,19H2,1-6H3.

What are the key properties of tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(methoxymethoxy)-4-phenylpent-2-ynoyl]-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 67951913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).