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

C18H12ClN3O — CID 90645676

IUPAC1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2ccccc2c2cc(-c3ccc(Cl)cc3)nnc21
InChIInChI=1S/C18H12ClN3O/c1-11(23)22-17-5-3-2-4-14(17)15-10-16(20-21-18(15)22)12-6-8-13(19)9-7-12/h2-10H,1H3
InChIKeyZFJVVVQVNFCONL-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.57
Rot. Bonds1

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

1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone (PubChem CID 90645676) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone
PubChem CID90645676
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone
SMILESCC(=O)n1c2ccccc2c2cc(-c3ccc(Cl)cc3)nnc21
InChIInChI=1S/C18H12ClN3O/c1-11(23)22-17-5-3-2-4-14(17)15-10-16(20-21-18(15)22)12-6-8-13(19)9-7-12/h2-10H,1H3
InChIKeyZFJVVVQVNFCONL-UHFFFAOYSA-N
XLogP4.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone (CID 90645676) is 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone is CC(=O)n1c2ccccc2c2cc(-c3ccc(Cl)cc3)nnc21.
What is the InChIKey of 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone?
The InChIKey is ZFJVVVQVNFCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c1-11(23)22-17-5-3-2-4-14(17)15-10-16(20-21-18(15)22)12-6-8-13(19)9-7-12/h2-10H,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone?
1-[3-(4-chlorophenyl)pyridazino[3,4-b]indol-9-yl]ethanone has a molecular weight of 321.77 g/mol, XLogP of 4.57, 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)pyridazino[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 90645676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).