methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate

C33H42ClFN4O4 — CID 163389878

About methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate

methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate (PubChem CID 163389878) has the molecular formula C33H42ClFN4O4 and a molecular weight of 613.17 g/mol. Its IUPAC name is methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate
• PubChem CID: 163389878
• Molecular Formula: C33H42ClFN4O4
• Molecular Weight: 613.17 g/mol
• Exact Mass: 612.29
• IUPAC Name: methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)N1CCN(C(=O)c2ccc3c(-c4ccc(Cl)c(F)c4)cn(C(C)(C)C)c3n2)C(C)(C)C1
• InChI: InChI=1S/C33H42ClFN4O4/c1-32(2,3)39-20-24(22-13-15-25(34)26(35)19-22)23-14-16-27(36-30(23)39)31(42)38-18-17-37(21-33(38,4)5)28(40)11-9-7-8-10-12-29(41)43-6/h13-16,19-20H,7-12,17-18,21H2,1-6H3
• InChIKey: SBBXAKUNXTVKJG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.17
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate?

The IUPAC name of methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate (CID 163389878) is methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate.

What is the SMILES notation for methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate?

The canonical SMILES for methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N1CCN(C(=O)c2ccc3c(-c4ccc(Cl)c(F)c4)cn(C(C)(C)C)c3n2)C(C)(C)C1.

What is the InChIKey of methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate?

The InChIKey is SBBXAKUNXTVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN4O4/c1-32(2,3)39-20-24(22-13-15-25(34)26(35)19-22)23-14-16-27(36-30(23)39)31(42)38-18-17-37(21-33(38,4)5)28(40)11-9-7-8-10-12-29(41)43-6/h13-16,19-20H,7-12,17-18,21H2,1-6H3.

What are the key properties of methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate?

methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate has a molecular weight of 613.17 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 163389878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).