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

C31H22BrN3O5 — CID 11433352

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H22BrN3O5/c1-39-21-8-4-18(5-9-21)30-23-15-19(28-3-2-14-40-28)6-10-25(23)33-31(34-30)35-17-24(27(36)12-13-29(37)38)22-16-20(32)7-11-26(22)35/h2-11,14-17H,12-13H2,1H3,(H,37,38)
InChIKeyDVVGIEXFNYPMPC-UHFFFAOYSA-N
MW596.44 g/mol
LogP7.32
Rot. Bonds8

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

4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11433352) has the molecular formula C31H22BrN3O5 and a molecular weight of 596.44 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11433352
Molecular FormulaC31H22BrN3O5
Molecular Weight596.44 g/mol
Exact Mass595.07
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H22BrN3O5/c1-39-21-8-4-18(5-9-21)30-23-15-19(28-3-2-14-40-28)6-10-25(23)33-31(34-30)35-17-24(27(36)12-13-29(37)38)22-16-20(32)7-11-26(22)35/h2-11,14-17H,12-13H2,1H3,(H,37,38)
InChIKeyDVVGIEXFNYPMPC-UHFFFAOYSA-N
XLogP7.32
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.44
LogP ≤ 57.32
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-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11433352) is 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is COc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is DVVGIEXFNYPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22BrN3O5/c1-39-21-8-4-18(5-9-21)30-23-15-19(28-3-2-14-40-28)6-10-25(23)33-31(34-30)35-17-24(27(36)12-13-29(37)38)22-16-20(32)7-11-26(22)35/h2-11,14-17H,12-13H2,1H3,(H,37,38).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 596.44 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11433352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).