1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one

C19H15BrFN3O — CID 21183748

IUPAC1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H15BrFN3O/c1-2-23-16-9-8-12(21)10-14(16)17-15(11-20)22-24(19(25)18(17)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeySRUOLCVDPWORFN-UHFFFAOYSA-N
MW400.25 g/mol
LogP4.39
Rot. Bonds3

About 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one

1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one (PubChem CID 21183748) has the molecular formula C19H15BrFN3O and a molecular weight of 400.25 g/mol. Its IUPAC name is 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one
PubChem CID21183748
Molecular FormulaC19H15BrFN3O
Molecular Weight400.25 g/mol
Exact Mass399.04
IUPAC Name1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one
SMILESCCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21
InChIInChI=1S/C19H15BrFN3O/c1-2-23-16-9-8-12(21)10-14(16)17-15(11-20)22-24(19(25)18(17)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeySRUOLCVDPWORFN-UHFFFAOYSA-N
XLogP4.39
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one (CID 21183748) is 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one is CCn1c2ccc(F)cc2c2c(CBr)nn(-c3ccccc3)c(=O)c21.
What is the InChIKey of 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one?
The InChIKey is SRUOLCVDPWORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN3O/c1-2-23-16-9-8-12(21)10-14(16)17-15(11-20)22-24(19(25)18(17)23)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one?
1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one has a molecular weight of 400.25 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-ethyl-8-fluoro-3-phenylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 21183748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).