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

C34H38N4O3 — CID 167675169

About propan-2-yl 4-methyl-3-[4-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 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 167675169) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is propan-2-yl 4-methyl-3-[4-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 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 167675169
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: propan-2-yl 4-methyl-3-[4-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)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
• InChI: InChI=1S/C34H38N4O3/c1-7-28(39)19-26-18-25(9-8-22(26)4)31-30-23(5)29(34(40)41-21(2)3)20-35-33(30)36-32(31)24-10-12-27(13-11-24)38-16-14-37(6)15-17-38/h7-13,18,20-21H,1,14-17,19H2,2-6H3,(H,35,36)
• InChIKey: URXHHDIHEABDPD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.13
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 4-methyl-3-[4-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 4-methyl-3-[4-methyl-3-(2-oxobut-3-enyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 167675169) is propan-2-yl 4-methyl-3-[4-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 4-methyl-3-[4-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 4-methyl-3-[4-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)Cc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.

What is the InChIKey of propan-2-yl 4-methyl-3-[4-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 URXHHDIHEABDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-7-28(39)19-26-18-25(9-8-22(26)4)31-30-23(5)29(34(40)41-21(2)3)20-35-33(30)36-32(31)24-10-12-27(13-11-24)38-16-14-37(6)15-17-38/h7-13,18,20-21H,1,14-17,19H2,2-6H3,(H,35,36).

What are the key properties of propan-2-yl 4-methyl-3-[4-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 4-methyl-3-[4-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 550.70 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-methyl-3-[4-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 167675169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).