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

C25H15Cl2N3O3 — CID 11751891

IUPAC3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H15Cl2N3O3/c26-15-6-8-20-18(11-15)24(14-4-2-1-3-5-14)29-25(28-20)30-13-19(22(31)12-23(32)33)17-10-16(27)7-9-21(17)30/h1-11,13H,12H2,(H,32,33)
InChIKeyCXPRWCCFOLFODJ-UHFFFAOYSA-N
MW476.32 g/mol
LogP6.20
Rot. Bonds5

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

3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid (PubChem CID 11751891) has the molecular formula C25H15Cl2N3O3 and a molecular weight of 476.32 g/mol. Its IUPAC name is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid
PubChem CID11751891
Molecular FormulaC25H15Cl2N3O3
Molecular Weight476.32 g/mol
Exact Mass475.05
IUPAC Name3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cn(-c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c2ccc(Cl)cc12
InChIInChI=1S/C25H15Cl2N3O3/c26-15-6-8-20-18(11-15)24(14-4-2-1-3-5-14)29-25(28-20)30-13-19(22(31)12-23(32)33)17-10-16(27)7-9-21(17)30/h1-11,13H,12H2,(H,32,33)
InChIKeyCXPRWCCFOLFODJ-UHFFFAOYSA-N
XLogP6.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.32
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 6-chloro-9-pyrimidin-2-ylcarbazole-1-carboxylate
CID 168281832
(2-Chlorophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168284589
(4-Chlorophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168287208
(3-Chlorophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168293452
4-[1-(6-Chloro-4-phenylquinazolin-2-yl)-6-fluoroindol-3-yl]-4-oxobutanoic acid
CID 11167401
4-{5-chloro-1-[4-(4-hydroxymethyl-piperidin-1-yl)-6-trifluoromethyl-quinazolin-2-yl]-1H-indol-3-yl}-4-oxo-butyric acid
CID 11284396
4-[5-Chloro-1-[4-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11376242
(Z)-3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid
CID 11751936
3-[5-Chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2,2-difluoro-3-oxopropanoic acid
CID 59981915
4-[5-Chloro-1-[4-(5-fluoroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 69298126
4-[5-Chloro-1-[4-(5-fluoro-2,3-dihydroindol-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 69298252
3-[5-Chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-2-fluoroprop-2-enoic acid
CID 69356578

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid (CID 11751891) is 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cn(-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]-3-oxopropanoic acid?
The InChIKey is CXPRWCCFOLFODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2N3O3/c26-15-6-8-20-18(11-15)24(14-4-2-1-3-5-14)29-25(28-20)30-13-19(22(31)12-23(32)33)17-10-16(27)7-9-21(17)30/h1-11,13H,12H2,(H,32,33).
What are the key properties of 3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid?
3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid has a molecular weight of 476.32 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-oxopropanoic acid is sourced from PubChem (CID 11751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).