3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid

C25H14Cl2FN3O2 — CID 69356578

IUPAC3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H14Cl2FN3O2/c26-16-6-8-21-19(12-16)23(14-4-2-1-3-5-14)30-25(29-21)31-13-15(10-20(28)24(32)33)18-11-17(27)7-9-22(18)31/h1-13H,(H,32,33)
InChIKeyRDTXQVFLGMFJHD-UHFFFAOYSA-N
MW478.31 g/mol
LogP6.94
Rot. Bonds4

About 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid

3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid (PubChem CID 69356578) has the molecular formula C25H14Cl2FN3O2 and a molecular weight of 478.31 g/mol. Its IUPAC name is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid
PubChem CID69356578
Molecular FormulaC25H14Cl2FN3O2
Molecular Weight478.31 g/mol
Exact Mass477.04
IUPAC Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H14Cl2FN3O2/c26-16-6-8-21-19(12-16)23(14-4-2-1-3-5-14)30-25(29-21)31-13-15(10-20(28)24(32)33)18-11-17(27)7-9-22(18)31/h1-13H,(H,32,33)
InChIKeyRDTXQVFLGMFJHD-UHFFFAOYSA-N
XLogP6.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.31
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid (CID 69356578) is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid?
The InChIKey is RDTXQVFLGMFJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2FN3O2/c26-16-6-8-21-19(12-16)23(14-4-2-1-3-5-14)30-25(29-21)31-13-15(10-20(28)24(32)33)18-11-17(27)7-9-22(18)31/h1-13H,(H,32,33).
What are the key properties of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid?
3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 478.31 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 69356578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).