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

C31H19BrN4O4 — CID 11399165

IUPAC4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H19BrN4O4/c32-21-8-10-26-22(15-21)24(27(37)11-12-29(38)39)17-36(26)31-34-25-9-7-20(28-2-1-13-40-28)14-23(25)30(35-31)19-5-3-18(16-33)4-6-19/h1-10,13-15,17H,11-12H2,(H,38,39)
InChIKeyOJJLMRUFDZBUOF-UHFFFAOYSA-N
MW591.42 g/mol
LogP7.18
Rot. Bonds7

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

4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11399165) has the molecular formula C31H19BrN4O4 and a molecular weight of 591.42 g/mol. Its IUPAC name is 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11399165
Molecular FormulaC31H19BrN4O4
Molecular Weight591.42 g/mol
Exact Mass590.06
IUPAC Name4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESN#Cc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H19BrN4O4/c32-21-8-10-26-22(15-21)24(27(37)11-12-29(38)39)17-36(26)31-34-25-9-7-20(28-2-1-13-40-28)14-23(25)30(35-31)19-5-3-18(16-33)4-6-19/h1-10,13-15,17H,11-12H2,(H,38,39)
InChIKeyOJJLMRUFDZBUOF-UHFFFAOYSA-N
XLogP7.18
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.42
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11399165) is 4-[5-bromo-1-[4-(4-cyanophenyl)-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-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is N#Cc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1.
What is the InChIKey of 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is OJJLMRUFDZBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrN4O4/c32-21-8-10-26-22(15-21)24(27(37)11-12-29(38)39)17-36(26)31-34-25-9-7-20(28-2-1-13-40-28)14-23(25)30(35-31)19-5-3-18(16-33)4-6-19/h1-10,13-15,17H,11-12H2,(H,38,39).
What are the key properties of 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 591.42 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[4-(4-cyanophenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11399165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).