4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid

C20H13FN2O4S — CID 58975018

IUPAC4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1
InChIInChI=1S/C20H13FN2O4S/c21-19-16(5-3-11-22-19)17-12-23(18-6-2-1-4-15(17)18)28(26,27)14-9-7-13(8-10-14)20(24)25/h1-12H,(H,24,25)
InChIKeyNYTBKPIOGHFUAP-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.78
Rot. Bonds4

About 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid

4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid (PubChem CID 58975018) has the molecular formula C20H13FN2O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid
PubChem CID58975018
Molecular FormulaC20H13FN2O4S
Molecular Weight396.40 g/mol
Exact Mass396.06
IUPAC Name4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1
InChIInChI=1S/C20H13FN2O4S/c21-19-16(5-3-11-22-19)17-12-23(18-6-2-1-4-15(17)18)28(26,27)14-9-7-13(8-10-14)20(24)25/h1-12H,(H,24,25)
InChIKeyNYTBKPIOGHFUAP-UHFFFAOYSA-N
XLogP3.78
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid (CID 58975018) is 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)n2cc(-c3cccnc3F)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid?
The InChIKey is NYTBKPIOGHFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O4S/c21-19-16(5-3-11-22-19)17-12-23(18-6-2-1-4-15(17)18)28(26,27)14-9-7-13(8-10-14)20(24)25/h1-12H,(H,24,25).
What are the key properties of 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid?
4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-3-pyridinyl)indol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 58975018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).