2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C23H19FN2O4S — CID 59380587

IUPAC2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H19FN2O4S/c1-15-19(20-12-17(24)7-8-21(20)26(15)14-23(27)28)11-16-9-10-25-13-22(16)31(29,30)18-5-3-2-4-6-18/h2-10,12-13H,11,14H2,1H3,(H,27,28)
InChIKeyKYUFJYQBFIKRME-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.99
Rot. Bonds6

About 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 59380587) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID59380587
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Name2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H19FN2O4S/c1-15-19(20-12-17(24)7-8-21(20)26(15)14-23(27)28)11-16-9-10-25-13-22(16)31(29,30)18-5-3-2-4-6-18/h2-10,12-13H,11,14H2,1H3,(H,27,28)
InChIKeyKYUFJYQBFIKRME-UHFFFAOYSA-N
XLogP3.99
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 59380587) is 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is KYUFJYQBFIKRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-15-19(20-12-17(24)7-8-21(20)26(15)14-23(27)28)11-16-9-10-25-13-22(16)31(29,30)18-5-3-2-4-6-18/h2-10,12-13H,11,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(benzenesulfonyl)-4-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 59380587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).