4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid

C22H13F2NO3 — CID 118141954

IUPAC4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3F)c3ccccc32)cc1
InChIInChI=1S/C22H13F2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)
InChIKeyDAIPZCMBLQLCTR-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.84
Rot. Bonds4

About 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid

4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid (PubChem CID 118141954) has the molecular formula C22H13F2NO3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid
PubChem CID118141954
Molecular FormulaC22H13F2NO3
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3F)c3ccccc32)cc1
InChIInChI=1S/C22H13F2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)
InChIKeyDAIPZCMBLQLCTR-UHFFFAOYSA-N
XLogP4.84
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid (CID 118141954) is 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3F)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The InChIKey is DAIPZCMBLQLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28).
What are the key properties of 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid?
4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid has a molecular weight of 377.35 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-difluorobenzoyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 118141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).