1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine

C21H12F3N3 — CID 162696130

IUPAC1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3[nH]2)c2cc3ccccc3cc12
InChIInChI=1S/C21H12F3N3/c22-21(23,24)20-16-10-13-6-2-1-5-12(13)9-15(16)19(26-27-20)18-11-14-7-3-4-8-17(14)25-18/h1-11,25H
InChIKeyFHOQXWNLXCHVKJ-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.95
Rot. Bonds1

About 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine

1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine (PubChem CID 162696130) has the molecular formula C21H12F3N3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine
PubChem CID162696130
Molecular FormulaC21H12F3N3
Molecular Weight363.34 g/mol
Exact Mass363.10
IUPAC Name1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3[nH]2)c2cc3ccccc3cc12
InChIInChI=1S/C21H12F3N3/c22-21(23,24)20-16-10-13-6-2-1-5-12(13)9-15(16)19(26-27-20)18-11-14-7-3-4-8-17(14)25-18/h1-11,25H
InChIKeyFHOQXWNLXCHVKJ-UHFFFAOYSA-N
XLogP5.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 143223648
2-(1H-diazirin-3-yl)-1H-indole
CID 137250152
1-(trifluoromethyl)-3H-benzo[g]phthalazin-4-one
CID 166936127
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
1,4-bis(4-fluorophenyl)benzo[g]phthalazine
CID 71420428
6-(1H-indol-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135657709
2-(1H-indazol-3-yl)-1H-indole-6-carboxylic acid
CID 135445358
[4-(1H-indol-2-yl)-2-phenyl-1H-imidazol-5-yl]methanol
CID 151497251
5-bromo-4-(1H-indol-2-yl)-1,3-oxazol-2-amine
CID 150300739
2-[5-(1H-indol-2-yl)thiophen-2-yl]-1H-indole
CID 141030381
2-(1,2,4-triazin-3-yl)-1H-indole
CID 150191533
2-(2,6-ditert-butyl-4-pyridinyl)-1H-indole
CID 151304935

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine?
The IUPAC name of 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine (CID 162696130) is 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine.
What is the SMILES notation for 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine?
The canonical SMILES for 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine is FC(F)(F)c1nnc(-c2cc3ccccc3[nH]2)c2cc3ccccc3cc12.
What is the InChIKey of 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine?
The InChIKey is FHOQXWNLXCHVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3/c22-21(23,24)20-16-10-13-6-2-1-5-12(13)9-15(16)19(26-27-20)18-11-14-7-3-4-8-17(14)25-18/h1-11,25H.
What are the key properties of 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine?
1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine has a molecular weight of 363.34 g/mol, XLogP of 5.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine is sourced from PubChem (CID 162696130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).