(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid

C25H24FN3O4S2 — CID 12019924

IUPAC(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccc(F)cc12)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)s1
InChIInChI=1S/C25H24FN3O4S2/c26-18-5-8-21-20(14-18)17(15-27-21)13-22(25(30)31)28-35(32,33)24-10-9-23(34-24)16-3-6-19(7-4-16)29-11-1-2-12-29/h3-10,14-15,22,27-28H,1-2,11-13H2,(H,30,31)/t22-/m0/s1
InChIKeyZUBFBXAFDZCLKO-QFIPXVFZSA-N
MW513.62 g/mol
LogP4.61
Rot. Bonds8

About (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid

(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 12019924) has the molecular formula C25H24FN3O4S2 and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID12019924
Molecular FormulaC25H24FN3O4S2
Molecular Weight513.62 g/mol
Exact Mass513.12
IUPAC Name(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccc(F)cc12)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)s1
InChIInChI=1S/C25H24FN3O4S2/c26-18-5-8-21-20(14-18)17(15-27-21)13-22(25(30)31)28-35(32,33)24-10-9-23(34-24)16-3-6-19(7-4-16)29-11-1-2-12-29/h3-10,14-15,22,27-28H,1-2,11-13H2,(H,30,31)/t22-/m0/s1
InChIKeyZUBFBXAFDZCLKO-QFIPXVFZSA-N
XLogP4.61
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid (CID 12019924) is (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccc(F)cc12)NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)s1.
What is the InChIKey of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is ZUBFBXAFDZCLKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24FN3O4S2/c26-18-5-8-21-20(14-18)17(15-27-21)13-22(25(30)31)28-35(32,33)24-10-9-23(34-24)16-3-6-19(7-4-16)29-11-1-2-12-29/h3-10,14-15,22,27-28H,1-2,11-13H2,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 513.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 12019924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).