3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid

C23H20FN3O4S — CID 10321666

IUPAC3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H20FN3O4S/c24-18-3-6-20(7-4-18)32(30,31)26-19-5-8-22-21(13-19)17(12-16-2-1-10-25-14-16)15-27(22)11-9-23(28)29/h1-8,10,13-15,26H,9,11-12H2,(H,28,29)
InChIKeyRERZIXLSTDSGDC-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.04
Rot. Bonds8

About 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid

3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (PubChem CID 10321666) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
PubChem CID10321666
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H20FN3O4S/c24-18-3-6-20(7-4-18)32(30,31)26-19-5-8-22-21(13-19)17(12-16-2-1-10-25-14-16)15-27(22)11-9-23(28)29/h1-8,10,13-15,26H,9,11-12H2,(H,28,29)
InChIKeyRERZIXLSTDSGDC-UHFFFAOYSA-N
XLogP4.04
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (CID 10321666) is 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The InChIKey is RERZIXLSTDSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c24-18-3-6-20(7-4-18)32(30,31)26-19-5-8-22-21(13-19)17(12-16-2-1-10-25-14-16)15-27(22)11-9-23(28)29/h1-8,10,13-15,26H,9,11-12H2,(H,28,29).
What are the key properties of 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 10321666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).