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

C30H20BrN3O4 — CID 11410474

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H20BrN3O4/c31-20-9-11-25-21(16-20)23(26(35)12-13-28(36)37)17-34(25)30-32-24-10-8-19(27-7-4-14-38-27)15-22(24)29(33-30)18-5-2-1-3-6-18/h1-11,14-17H,12-13H2,(H,36,37)
InChIKeyFHRYNCIOPHYYOD-UHFFFAOYSA-N
MW566.41 g/mol
LogP7.31
Rot. Bonds7

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

4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11410474) has the molecular formula C30H20BrN3O4 and a molecular weight of 566.41 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11410474
Molecular FormulaC30H20BrN3O4
Molecular Weight566.41 g/mol
Exact Mass565.06
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C30H20BrN3O4/c31-20-9-11-25-21(16-20)23(26(35)12-13-28(36)37)17-34(25)30-32-24-10-8-19(27-7-4-14-38-27)15-22(24)29(33-30)18-5-2-1-3-6-18/h1-11,14-17H,12-13H2,(H,36,37)
InChIKeyFHRYNCIOPHYYOD-UHFFFAOYSA-N
XLogP7.31
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.41
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11410474) is 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is FHRYNCIOPHYYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrN3O4/c31-20-9-11-25-21(16-20)23(26(35)12-13-28(36)37)17-34(25)30-32-24-10-8-19(27-7-4-14-38-27)15-22(24)29(33-30)18-5-2-1-3-6-18/h1-11,14-17H,12-13H2,(H,36,37).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 566.41 g/mol, XLogP of 7.31, 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-[6-(furan-2-yl)-4-phenylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11410474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).