3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid

C28H22N2O5S — CID 58837803

IUPAC3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C28H22N2O5S/c31-28(32)16-12-22-19-30(26-14-11-21(17-25(22)26)20-7-3-1-4-8-20)36(33,34)24-13-15-27(29-18-24)35-23-9-5-2-6-10-23/h1-11,13-15,17-19H,12,16H2,(H,31,32)
InChIKeyBTVPUEAWBUXPSP-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.75
Rot. Bonds8

About 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid

3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid (PubChem CID 58837803) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
PubChem CID58837803
Molecular FormulaC28H22N2O5S
Molecular Weight498.56 g/mol
Exact Mass498.12
IUPAC Name3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(-c3ccccc3)cc12
InChIInChI=1S/C28H22N2O5S/c31-28(32)16-12-22-19-30(26-14-11-21(17-25(22)26)20-7-3-1-4-8-20)36(33,34)24-13-15-27(29-18-24)35-23-9-5-2-6-10-23/h1-11,13-15,17-19H,12,16H2,(H,31,32)
InChIKeyBTVPUEAWBUXPSP-UHFFFAOYSA-N
XLogP5.75
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid (CID 58837803) is 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c2ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid?
The InChIKey is BTVPUEAWBUXPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c31-28(32)16-12-22-19-30(26-14-11-21(17-25(22)26)20-7-3-1-4-8-20)36(33,34)24-13-15-27(29-18-24)35-23-9-5-2-6-10-23/h1-11,13-15,17-19H,12,16H2,(H,31,32).
What are the key properties of 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid?
3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid has a molecular weight of 498.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]-5-phenylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).