(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid

C25H20N2O4S — CID 10527263

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H20N2O4S/c28-25(29)24(16-20-17-26-23-9-5-4-8-22(20)23)27-32(30,31)21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-15,17,24,26-27H,16H2,(H,28,29)/t24-/m1/s1
InChIKeyOKLASKXZKFHVBH-XMMPIXPASA-N
MW444.51 g/mol
LogP3.54
Rot. Bonds6

About (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 10527263) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
PubChem CID10527263
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C25H20N2O4S/c28-25(29)24(16-20-17-26-23-9-5-4-8-22(20)23)27-32(30,31)21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-15,17,24,26-27H,16H2,(H,28,29)/t24-/m1/s1
InChIKeyOKLASKXZKFHVBH-XMMPIXPASA-N
XLogP3.54
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid (CID 10527263) is (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is OKLASKXZKFHVBH-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20N2O4S/c28-25(29)24(16-20-17-26-23-9-5-4-8-22(20)23)27-32(30,31)21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-15,17,24,26-27H,16H2,(H,28,29)/t24-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 444.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10527263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).