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

C29H19BrN4O4 — CID 11307596

IUPAC4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C29H19BrN4O4/c30-18-7-9-24-19(15-18)21(25(35)10-11-27(36)37)16-34(24)29-32-22-8-6-17(26-5-3-13-38-26)14-20(22)28(33-29)23-4-1-2-12-31-23/h1-9,12-16H,10-11H2,(H,36,37)
InChIKeyKAJHLUGBJNOKIN-UHFFFAOYSA-N
MW567.40 g/mol
LogP6.71
Rot. Bonds7

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

4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11307596) has the molecular formula C29H19BrN4O4 and a molecular weight of 567.40 g/mol. Its IUPAC name is 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11307596
Molecular FormulaC29H19BrN4O4
Molecular Weight567.40 g/mol
Exact Mass566.06
IUPAC Name4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12
InChIInChI=1S/C29H19BrN4O4/c30-18-7-9-24-19(15-18)21(25(35)10-11-27(36)37)16-34(24)29-32-22-8-6-17(26-5-3-13-38-26)14-20(22)28(33-29)23-4-1-2-12-31-23/h1-9,12-16H,10-11H2,(H,36,37)
InChIKeyKAJHLUGBJNOKIN-UHFFFAOYSA-N
XLogP6.71
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 56.71
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-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11307596) is 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(-c3ccccn3)c3cc(-c4ccco4)ccc3n2)c2ccc(Br)cc12.
What is the InChIKey of 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is KAJHLUGBJNOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrN4O4/c30-18-7-9-24-19(15-18)21(25(35)10-11-27(36)37)16-34(24)29-32-22-8-6-17(26-5-3-13-38-26)14-20(22)28(33-29)23-4-1-2-12-31-23/h1-9,12-16H,10-11H2,(H,36,37).
What are the key properties of 4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 567.40 g/mol, XLogP of 6.71, 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-[6-(furan-2-yl)-4-pyridin-2-ylquinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11307596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).