4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine

C25H23BrN4O — CID 89095546

IUPAC4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine
SMILESBrc1cc(N2CCOCC2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1
InChIInChI=1S/C25H23BrN4O/c26-24-17-23(30-11-13-31-14-12-30)8-5-19(24)4-7-22-16-21(28-29-22)6-2-18-1-3-20-9-10-27-25(20)15-18/h1-10,15-17,27H,11-14H2,(H,28,29)/b6-2+,7-4+
InChIKeyWPWFVXUDTPYVGN-DDEVBNQJSA-N
MW475.39 g/mol
LogP5.83
Rot. Bonds5

About 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine

4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine (PubChem CID 89095546) has the molecular formula C25H23BrN4O and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine
PubChem CID89095546
Molecular FormulaC25H23BrN4O
Molecular Weight475.39 g/mol
Exact Mass474.11
IUPAC Name4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine
SMILESBrc1cc(N2CCOCC2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1
InChIInChI=1S/C25H23BrN4O/c26-24-17-23(30-11-13-31-14-12-30)8-5-19(24)4-7-22-16-21(28-29-22)6-2-18-1-3-20-9-10-27-25(20)15-18/h1-10,15-17,27H,11-14H2,(H,28,29)/b6-2+,7-4+
InChIKeyWPWFVXUDTPYVGN-DDEVBNQJSA-N
XLogP5.83
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine?
The IUPAC name of 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine (CID 89095546) is 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine?
The canonical SMILES for 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine is Brc1cc(N2CCOCC2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1.
What is the InChIKey of 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine?
The InChIKey is WPWFVXUDTPYVGN-DDEVBNQJSA-N. The full InChI is InChI=1S/C25H23BrN4O/c26-24-17-23(30-11-13-31-14-12-30)8-5-19(24)4-7-22-16-21(28-29-22)6-2-18-1-3-20-9-10-27-25(20)15-18/h1-10,15-17,27H,11-14H2,(H,28,29)/b6-2+,7-4+.
What are the key properties of 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine?
4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine has a molecular weight of 475.39 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-[(E)-2-[3-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-5-yl]ethenyl]phenyl]morpholine is sourced from PubChem (CID 89095546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).