3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid

C18H10F3N3O2 — CID 154232338

IUPAC3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c1nnc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)10-4-1-3-9(7-10)14-8-13-11-5-2-6-12(17(25)26)15(11)22-16(13)24-23-14/h1-8H,(H,22,24)(H,25,26)
InChIKeyNQTBZQJSGSCPDG-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.50
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid

3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid (PubChem CID 154232338) has the molecular formula C18H10F3N3O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid
PubChem CID154232338
Molecular FormulaC18H10F3N3O2
Molecular Weight357.29 g/mol
Exact Mass357.07
IUPAC Name3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c1nnc(-c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H10F3N3O2/c19-18(20,21)10-4-1-3-9(7-10)14-8-13-11-5-2-6-12(17(25)26)15(11)22-16(13)24-23-14/h1-8H,(H,22,24)(H,25,26)
InChIKeyNQTBZQJSGSCPDG-UHFFFAOYSA-N
XLogP4.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid (CID 154232338) is 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid is O=C(O)c1cccc2c1[nH]c1nnc(-c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid?
The InChIKey is NQTBZQJSGSCPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2/c19-18(20,21)10-4-1-3-9(7-10)14-8-13-11-5-2-6-12(17(25)26)15(11)22-16(13)24-23-14/h1-8H,(H,22,24)(H,25,26).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid?
3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid has a molecular weight of 357.29 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-9H-pyridazino[3,4-b]indole-8-carboxylic acid is sourced from PubChem (CID 154232338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).