3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid

C23H18ClFN2O5S — CID 58056561

IUPAC3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cncc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H18ClFN2O5S/c1-32-17-4-6-22-19(10-17)15(3-7-23(28)29)13-27(22)33(30,31)18-8-16(11-26-12-18)14-2-5-21(25)20(24)9-14/h2,4-6,8-13H,3,7H2,1H3,(H,28,29)
InChIKeyIZAFHZOLMAQBPP-UHFFFAOYSA-N
MW488.92 g/mol
LogP4.76
Rot. Bonds7

About 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid

3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid (PubChem CID 58056561) has the molecular formula C23H18ClFN2O5S and a molecular weight of 488.92 g/mol. Its IUPAC name is 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
PubChem CID58056561
Molecular FormulaC23H18ClFN2O5S
Molecular Weight488.92 g/mol
Exact Mass488.06
IUPAC Name3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cncc(-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H18ClFN2O5S/c1-32-17-4-6-22-19(10-17)15(3-7-23(28)29)13-27(22)33(30,31)18-8-16(11-26-12-18)14-2-5-21(25)20(24)9-14/h2,4-6,8-13H,3,7H2,1H3,(H,28,29)
InChIKeyIZAFHZOLMAQBPP-UHFFFAOYSA-N
XLogP4.76
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid (CID 58056561) is 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1cncc(-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid?
The InChIKey is IZAFHZOLMAQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O5S/c1-32-17-4-6-22-19(10-17)15(3-7-23(28)29)13-27(22)33(30,31)18-8-16(11-26-12-18)14-2-5-21(25)20(24)9-14/h2,4-6,8-13H,3,7H2,1H3,(H,28,29).
What are the key properties of 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid?
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 488.92 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58056561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).