3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid

C19H14F3NO2 — CID 156815718

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C19H14F3NO2/c20-12-3-1-9(2-4-12)17-16(10-5-11(6-10)19(24)25)14-7-13(21)8-15(22)18(14)23-17/h1-4,7-8,10-11,23H,5-6H2,(H,24,25)
InChIKeyOFYUMJALHRSMTJ-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.83
Rot. Bonds3

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156815718) has the molecular formula C19H14F3NO2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156815718
Molecular FormulaC19H14F3NO2
Molecular Weight345.32 g/mol
Exact Mass345.10
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C19H14F3NO2/c20-12-3-1-9(2-4-12)17-16(10-5-11(6-10)19(24)25)14-7-13(21)8-15(22)18(14)23-17/h1-4,7-8,10-11,23H,5-6H2,(H,24,25)
InChIKeyOFYUMJALHRSMTJ-UHFFFAOYSA-N
XLogP4.83
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid (CID 156815718) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is OFYUMJALHRSMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2/c20-12-3-1-9(2-4-12)17-16(10-5-11(6-10)19(24)25)14-7-13(21)8-15(22)18(14)23-17/h1-4,7-8,10-11,23H,5-6H2,(H,24,25).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156815718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).