4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

C28H23BrN4O5 — CID 11455929

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCOCC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C28H23BrN4O5/c29-18-4-6-23-19(15-18)21(24(34)7-8-26(35)36)16-33(23)28-30-22-5-3-17(25-2-1-11-38-25)14-20(22)27(31-28)32-9-12-37-13-10-32/h1-6,11,14-16H,7-10,12-13H2,(H,35,36)
InChIKeyLEJSRYBMFJXPHU-UHFFFAOYSA-N
MW575.42 g/mol
LogP5.48
Rot. Bonds7

About 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11455929) has the molecular formula C28H23BrN4O5 and a molecular weight of 575.42 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11455929
Molecular FormulaC28H23BrN4O5
Molecular Weight575.42 g/mol
Exact Mass574.09
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(N3CCOCC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C28H23BrN4O5/c29-18-4-6-23-19(15-18)21(24(34)7-8-26(35)36)16-33(23)28-30-22-5-3-17(25-2-1-11-38-25)14-20(22)27(31-28)32-9-12-37-13-10-32/h1-6,11,14-16H,7-10,12-13H2,(H,35,36)
InChIKeyLEJSRYBMFJXPHU-UHFFFAOYSA-N
XLogP5.48
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11455929) is 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(N3CCOCC3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is LEJSRYBMFJXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O5/c29-18-4-6-23-19(15-18)21(24(34)7-8-26(35)36)16-33(23)28-30-22-5-3-17(25-2-1-11-38-25)14-20(22)27(31-28)32-9-12-37-13-10-32/h1-6,11,14-16H,7-10,12-13H2,(H,35,36).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 575.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[6-(furan-2-yl)-4-morpholin-4-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11455929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).