1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone

C18H12IN3O — CID 118713570

IUPAC1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone
SMILESCC(=O)n1c2cccc(I)c2c2cc(-c3ccccc3)nnc21
InChIInChI=1S/C18H12IN3O/c1-11(23)22-16-9-5-8-14(19)17(16)13-10-15(20-21-18(13)22)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyOMDDBEGAJJQZQO-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.52
Rot. Bonds1

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

1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone (PubChem CID 118713570) has the molecular formula C18H12IN3O and a molecular weight of 413.22 g/mol. Its IUPAC name is 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone.

Molecular Properties

Compound Name1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone
PubChem CID118713570
Molecular FormulaC18H12IN3O
Molecular Weight413.22 g/mol
Exact Mass413.00
IUPAC Name1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone
SMILESCC(=O)n1c2cccc(I)c2c2cc(-c3ccccc3)nnc21
InChIInChI=1S/C18H12IN3O/c1-11(23)22-16-9-5-8-14(19)17(16)13-10-15(20-21-18(13)22)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyOMDDBEGAJJQZQO-UHFFFAOYSA-N
XLogP4.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.52
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-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone?
The IUPAC name of 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone (CID 118713570) is 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone.
What is the SMILES notation for 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone?
The canonical SMILES for 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone is CC(=O)n1c2cccc(I)c2c2cc(-c3ccccc3)nnc21.
What is the InChIKey of 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone?
The InChIKey is OMDDBEGAJJQZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12IN3O/c1-11(23)22-16-9-5-8-14(19)17(16)13-10-15(20-21-18(13)22)12-6-3-2-4-7-12/h2-10H,1H3.
What are the key properties of 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone?
1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone has a molecular weight of 413.22 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-3-phenylpyridazino[3,4-b]indol-9-yl)ethanone is sourced from PubChem (CID 118713570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).