1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone

C18H11ClIN3O — CID 118713576

IUPAC1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2cccc(I)c2c2cc(-c3ccc(Cl)cc3)nnc21
InChIInChI=1S/C18H11ClIN3O/c1-10(24)23-16-4-2-3-14(20)17(16)13-9-15(21-22-18(13)23)11-5-7-12(19)8-6-11/h2-9H,1H3
InChIKeyUCXUYYSTSOIODH-UHFFFAOYSA-N
MW447.66 g/mol
LogP5.17
Rot. Bonds1

About 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone

1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone (PubChem CID 118713576) has the molecular formula C18H11ClIN3O and a molecular weight of 447.66 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone
PubChem CID118713576
Molecular FormulaC18H11ClIN3O
Molecular Weight447.66 g/mol
Exact Mass446.96
IUPAC Name1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2cccc(I)c2c2cc(-c3ccc(Cl)cc3)nnc21
InChIInChI=1S/C18H11ClIN3O/c1-10(24)23-16-4-2-3-14(20)17(16)13-9-15(21-22-18(13)23)11-5-7-12(19)8-6-11/h2-9H,1H3
InChIKeyUCXUYYSTSOIODH-UHFFFAOYSA-N
XLogP5.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone (CID 118713576) is 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone is CC(=O)n1c2cccc(I)c2c2cc(-c3ccc(Cl)cc3)nnc21.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone?
The InChIKey is UCXUYYSTSOIODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClIN3O/c1-10(24)23-16-4-2-3-14(20)17(16)13-9-15(21-22-18(13)23)11-5-7-12(19)8-6-11/h2-9H,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone?
1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone has a molecular weight of 447.66 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-iodopyridazino[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 118713576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).