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

C30H19BrFN3O4 — CID 11410654

IUPAC4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccc(F)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H19BrFN3O4/c31-19-6-10-25-21(15-19)23(26(36)11-12-28(37)38)16-35(25)30-33-24-9-5-18(27-2-1-13-39-27)14-22(24)29(34-30)17-3-7-20(32)8-4-17/h1-10,13-16H,11-12H2,(H,37,38)
InChIKeyCFFWUAHKOHYYOW-UHFFFAOYSA-N
MW584.40 g/mol
LogP7.45
Rot. Bonds7

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

4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11410654) has the molecular formula C30H19BrFN3O4 and a molecular weight of 584.40 g/mol. Its IUPAC name is 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11410654
Molecular FormulaC30H19BrFN3O4
Molecular Weight584.40 g/mol
Exact Mass583.05
IUPAC Name4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccc(F)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H19BrFN3O4/c31-19-6-10-25-21(15-19)23(26(36)11-12-28(37)38)16-35(25)30-33-24-9-5-18(27-2-1-13-39-27)14-22(24)29(34-30)17-3-7-20(32)8-4-17/h1-10,13-16H,11-12H2,(H,37,38)
InChIKeyCFFWUAHKOHYYOW-UHFFFAOYSA-N
XLogP7.45
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.40
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11410654) is 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(-c3ccc(F)cc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is CFFWUAHKOHYYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrFN3O4/c31-19-6-10-25-21(15-19)23(26(36)11-12-28(37)38)16-35(25)30-33-24-9-5-18(27-2-1-13-39-27)14-22(24)29(34-30)17-3-7-20(32)8-4-17/h1-10,13-16H,11-12H2,(H,37,38).
What are the key properties of 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 584.40 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[4-(4-fluorophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11410654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).