propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C33H36N4O3 — CID 167624094

About propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 167624094) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 167624094
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Cc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c1C
• InChI: InChI=1S/C33H36N4O3/c1-6-27(38)18-24-8-7-9-28(22(24)4)30-29-19-25(33(39)40-21(2)3)20-34-32(29)35-31(30)23-10-12-26(13-11-23)37-16-14-36(5)15-17-37/h6-13,19-21H,1,14-18H2,2-5H3,(H,34,35)
• InChIKey: MVPFVARZQODDRK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 167624094) is propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Cc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c1C.

What is the InChIKey of propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is MVPFVARZQODDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-6-27(38)18-24-8-7-9-28(22(24)4)30-29-19-25(33(39)40-21(2)3)20-34-32(29)35-31(30)23-10-12-26(13-11-23)37-16-14-36(5)15-17-37/h6-13,19-21H,1,14-18H2,2-5H3,(H,34,35).

What are the key properties of propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 167624094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).