4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid

C26H17ClFN3O3 — CID 11167401

IUPAC4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2cc(F)ccc12
InChIInChI=1S/C26H17ClFN3O3/c27-16-6-9-21-19(12-16)25(15-4-2-1-3-5-15)30-26(29-21)31-14-20(23(32)10-11-24(33)34)18-8-7-17(28)13-22(18)31/h1-9,12-14H,10-11H2,(H,33,34)
InChIKeyIXIRNSYIJPNCQM-UHFFFAOYSA-N
MW473.89 g/mol
LogP6.08
Rot. Bonds6

About 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid

4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid (PubChem CID 11167401) has the molecular formula C26H17ClFN3O3 and a molecular weight of 473.89 g/mol. Its IUPAC name is 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid
PubChem CID11167401
Molecular FormulaC26H17ClFN3O3
Molecular Weight473.89 g/mol
Exact Mass473.09
IUPAC Name4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2cc(F)ccc12
InChIInChI=1S/C26H17ClFN3O3/c27-16-6-9-21-19(12-16)25(15-4-2-1-3-5-15)30-26(29-21)31-14-20(23(32)10-11-24(33)34)18-8-7-17(28)13-22(18)31/h1-9,12-14H,10-11H2,(H,33,34)
InChIKeyIXIRNSYIJPNCQM-UHFFFAOYSA-N
XLogP6.08
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid (CID 11167401) is 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2cc(F)ccc12.
What is the InChIKey of 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid?
The InChIKey is IXIRNSYIJPNCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O3/c27-16-6-9-21-19(12-16)25(15-4-2-1-3-5-15)30-26(29-21)31-14-20(23(32)10-11-24(33)34)18-8-7-17(28)13-22(18)31/h1-9,12-14H,10-11H2,(H,33,34).
What are the key properties of 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid?
4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid has a molecular weight of 473.89 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11167401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).