5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one

C24H16F3N3O2 — CID 3971832

IUPAC5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one
SMILESO=c1cc2c(nn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)32-18-12-10-17(11-13-18)30-22(31)14-21-23(28-30)19-8-4-5-9-20(19)29(21)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyXBNIWJFFYRDNQF-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.29
Rot. Bonds4

About 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one

5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one (PubChem CID 3971832) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one.

Molecular Properties

Compound Name5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one
PubChem CID3971832
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one
SMILESO=c1cc2c(nn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C24H16F3N3O2/c25-24(26,27)32-18-12-10-17(11-13-18)30-22(31)14-21-23(28-30)19-8-4-5-9-20(19)29(21)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyXBNIWJFFYRDNQF-UHFFFAOYSA-N
XLogP5.29
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-2-(4-fluorophenyl)pyridazino[4,3-b]indol-3-one
CID 564081
N-methyl-1-[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methanamine;hydrochloride
CID 174050428
methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride
CID 168824971
1-benzyl-3-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidine-2,4-dione
CID 3656678
3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 67710157
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
10-benzyl-3-methoxyacridin-9-one
CID 12751573
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
4-[[8-(trifluoromethoxy)pyrido[3,2-b]indol-5-yl]methyl]benzenesulfinamide
CID 170621173
4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one?
The IUPAC name of 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one (CID 3971832) is 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one.
What is the SMILES notation for 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one?
The canonical SMILES for 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one is O=c1cc2c(nn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one?
The InChIKey is XBNIWJFFYRDNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c25-24(26,27)32-18-12-10-17(11-13-18)30-22(31)14-21-23(28-30)19-8-4-5-9-20(19)29(21)15-16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one?
5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one has a molecular weight of 435.41 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one is sourced from PubChem (CID 3971832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).