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

C31H23BrN4O5 — CID 11410937

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(Nc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H23BrN4O5/c1-40-21-8-6-20(7-9-21)33-30-23-15-18(28-3-2-14-41-28)4-10-25(23)34-31(35-30)36-17-24(27(37)12-13-29(38)39)22-16-19(32)5-11-26(22)36/h2-11,14-17H,12-13H2,1H3,(H,38,39)(H,33,34,35)
InChIKeySGHZNGZYLATRLO-UHFFFAOYSA-N
MW611.45 g/mol
LogP7.40
Rot. Bonds9

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

4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11410937) has the molecular formula C31H23BrN4O5 and a molecular weight of 611.45 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11410937
Molecular FormulaC31H23BrN4O5
Molecular Weight611.45 g/mol
Exact Mass610.09
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(Nc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C31H23BrN4O5/c1-40-21-8-6-20(7-9-21)33-30-23-15-18(28-3-2-14-41-28)4-10-25(23)34-31(35-30)36-17-24(27(37)12-13-29(38)39)22-16-19(32)5-11-26(22)36/h2-11,14-17H,12-13H2,1H3,(H,38,39)(H,33,34,35)
InChIKeySGHZNGZYLATRLO-UHFFFAOYSA-N
XLogP7.40
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 57.40
H-Bond Donors ≤ 52
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-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11410937) is 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)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-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is COc1ccc(Nc2nc(-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-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is SGHZNGZYLATRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN4O5/c1-40-21-8-6-20(7-9-21)33-30-23-15-18(28-3-2-14-41-28)4-10-25(23)34-31(35-30)36-17-24(27(37)12-13-29(38)39)22-16-19(32)5-11-26(22)36/h2-11,14-17H,12-13H2,1H3,(H,38,39)(H,33,34,35).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 611.45 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 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-(4-methoxyanilino)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11410937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).