2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C23H21F3N4O — CID 70823229

IUPAC2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1c2cc(-n3ncc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc2C2CNCCC21
InChIInChI=1S/C23H21F3N4O/c1-29-20-8-9-27-13-19(20)18-7-6-17(11-21(18)29)30-22(31)10-15(12-28-30)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-12,19-20,27H,8-9,13H2,1H3
InChIKeyNZQHMXRTDDHLGX-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.81
Rot. Bonds2

About 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one

2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 70823229) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID70823229
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1c2cc(-n3ncc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc2C2CNCCC21
InChIInChI=1S/C23H21F3N4O/c1-29-20-8-9-27-13-19(20)18-7-6-17(11-21(18)29)30-22(31)10-15(12-28-30)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-12,19-20,27H,8-9,13H2,1H3
InChIKeyNZQHMXRTDDHLGX-UHFFFAOYSA-N
XLogP3.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 70823229) is 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one is CN1c2cc(-n3ncc(-c4ccc(C(F)(F)F)cc4)cc3=O)ccc2C2CNCCC21.
What is the InChIKey of 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is NZQHMXRTDDHLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-29-20-8-9-27-13-19(20)18-7-6-17(11-21(18)29)30-22(31)10-15(12-28-30)14-2-4-16(5-3-14)23(24,25)26/h2-7,10-12,19-20,27H,8-9,13H2,1H3.
What are the key properties of 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 426.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-7-yl)-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 70823229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).