Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate

C₅₈H₆₅BrN₆O₄ — CID 118619713

About Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate

Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate (PubChem CID 118619713) has the molecular formula C₅₈H₆₅BrN₆O₄ and a molecular weight of 990.10 g/mol. Its IUPAC name is ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate.

Molecular Properties

• Compound Name: Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate
• PubChem CID: 118619713
• Molecular Formula: C₅₈H₆₅BrN₆O₄
• Molecular Weight: 990.10 g/mol
• Exact Mass: 988.43
• IUPAC Name: ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate
• SMILES: CCOC(=O)CCCCCCn1cc(Br)c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.CCOC(=O)CCCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21
• InChI: InChI=1S/C29H32BrN3O2.C29H33N3O2/c1-4-35-25(34)9-7-5-6-8-18-33-19-24(30)28-29(33)32-27(23-16-12-21(3)13-17-23)26(31-28)22-14-10-20(2)11-15-22;1-4-34-26(33)9-7-5-6-8-19-32-20-18-25-29(32)31-28(24-16-12-22(3)13-17-24)27(30-25)23-14-10-21(2)11-15-23/h10-17,19H,4-9,18H2,1-3H3;10-18,20H,4-9,19H2,1-3H3
• InChIKey: CFWWIBALXLUACF-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.10
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate?

The IUPAC name of Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate (CID 118619713) is ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate.

What is the SMILES notation for Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate?

The canonical SMILES for Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate is CCOC(=O)CCCCCCn1cc(Br)c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.CCOC(=O)CCCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.

What is the InChIKey of Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate?

The InChIKey is CFWWIBALXLUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2.C29H33N3O2/c1-4-35-25(34)9-7-5-6-8-18-33-19-24(30)28-29(33)32-27(23-16-12-21(3)13-17-23)26(31-28)22-14-10-20(2)11-15-22;1-4-34-26(33)9-7-5-6-8-19-32-20-18-25-29(32)31-28(24-16-12-22(3)13-17-24)27(30-25)23-14-10-21(2)11-15-23/h10-17,19H,4-9,18H2,1-3H3;10-18,20H,4-9,19H2,1-3H3.

What are the key properties of Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate?

Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate has a molecular weight of 990.10 g/mol, XLogP of 14.55, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 7-[2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate;ethyl 7-[7-bromo-2,3-bis(4-methylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]heptanoate is sourced from PubChem (CID 118619713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118619713 — identifiers, structure, computed properties (public domain)

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