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

C34H28BrN3O4 — CID 11192890

IUPAC4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCCCCc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C34H28BrN3O4/c1-2-3-5-21-7-9-22(10-8-21)33-26-18-23(31-6-4-17-42-31)11-13-28(26)36-34(37-33)38-20-27(30(39)15-16-32(40)41)25-19-24(35)12-14-29(25)38/h4,6-14,17-20H,2-3,5,15-16H2,1H3,(H,40,41)
InChIKeyFFEWGQFONGQPBA-UHFFFAOYSA-N
MW622.52 g/mol
LogP8.65
Rot. Bonds10

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

4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11192890) has the molecular formula C34H28BrN3O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is 4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11192890
Molecular FormulaC34H28BrN3O4
Molecular Weight622.52 g/mol
Exact Mass621.13
IUPAC Name4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCCCCc1ccc(-c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)cc1
InChIInChI=1S/C34H28BrN3O4/c1-2-3-5-21-7-9-22(10-8-21)33-26-18-23(31-6-4-17-42-31)11-13-28(26)36-34(37-33)38-20-27(30(39)15-16-32(40)41)25-19-24(35)12-14-29(25)38/h4,6-14,17-20H,2-3,5,15-16H2,1H3,(H,40,41)
InChIKeyFFEWGQFONGQPBA-UHFFFAOYSA-N
XLogP8.65
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 58.65
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-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11192890) is 4-[5-bromo-1-[4-(4-butylphenyl)-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-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is CCCCc1ccc(-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-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is FFEWGQFONGQPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN3O4/c1-2-3-5-21-7-9-22(10-8-21)33-26-18-23(31-6-4-17-42-31)11-13-28(26)36-34(37-33)38-20-27(30(39)15-16-32(40)41)25-19-24(35)12-14-29(25)38/h4,6-14,17-20H,2-3,5,15-16H2,1H3,(H,40,41).
What are the key properties of 4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[4-(4-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 622.52 g/mol, XLogP of 8.65, 10 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-butylphenyl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11192890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).