cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C16H10F3NO4 — CID 172743610

IUPACcyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2cc3cccccc3cc12
InChIInChI=1S/C14H9NO2.C2HF3O2/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;3-2(4,5)1(6)7/h1-8H,(H,16,17);(H,6,7)
InChIKeyJKSDCBLOGQJWTH-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.72
Rot. Bonds1

About cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid

cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 172743610) has the molecular formula C16H10F3NO4 and a molecular weight of 337.25 g/mol. Its IUPAC name is cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID172743610
Molecular FormulaC16H10F3NO4
Molecular Weight337.25 g/mol
Exact Mass337.06
IUPAC Namecyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2cc3cccccc3cc12
InChIInChI=1S/C14H9NO2.C2HF3O2/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;3-2(4,5)1(6)7/h1-8H,(H,16,17);(H,6,7)
InChIKeyJKSDCBLOGQJWTH-UHFFFAOYSA-N
XLogP3.72
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7H-indole-3-carboxylic acid
CID 69927599
Cyclohepta[f]indole-3-carboxylic acid
CID 118865250
Cyclohepta[f]indole-3-carboxylic acid;hydrochloride
CID 118865263
Pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid
CID 144545400
Cyclopenta[f]indole-3-carboxylic acid
CID 158476587
Cyclohepta[f]indole-3-carboxylic acid;dihydrochloride
CID 160864268

Frequently Asked Questions

What is the IUPAC name of cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 172743610) is cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cnc2cc3cccccc3cc12.
What is the InChIKey of cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JKSDCBLOGQJWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2.C2HF3O2/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;3-2(4,5)1(6)7/h1-8H,(H,16,17);(H,6,7).
What are the key properties of cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 337.25 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[f]indole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172743610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).