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

IUPACethyl 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
SMILESCCOC(=O)CCCCCCn1cc(Br)c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.CCOC(=O)CCCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21
InChIInChI=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
InChIKeyCFWWIBALXLUACF-UHFFFAOYSA-N
MW990.10 g/mol
LogP14.55
Rot. Bonds20

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 Nameethyl 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 CID118619713
Molecular FormulaC58H65BrN6O4
Molecular Weight990.10 g/mol
Exact Mass988.43
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCCCCn1cc(Br)c2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.CCOC(=O)CCCCCCn1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21
InChIInChI=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
InChIKeyCFWWIBALXLUACF-UHFFFAOYSA-N
XLogP14.55
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.10
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).