1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid

C24H19ClN2O3S — CID 142782374

IUPAC1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid
SMILESCC(Cn1ccc2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc21)S(=O)(=O)O
InChIInChI=1S/C24H19ClN2O3S/c1-17(31(28,29)30)16-27-13-12-20-14-18(3-11-24(20)27)2-9-23-10-6-21(15-26-23)19-4-7-22(25)8-5-19/h3-8,10-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyUNTFSJYGKDJBCS-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.03
Rot. Bonds4

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid (PubChem CID 142782374) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid
PubChem CID142782374
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid
SMILESCC(Cn1ccc2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc21)S(=O)(=O)O
InChIInChI=1S/C24H19ClN2O3S/c1-17(31(28,29)30)16-27-13-12-20-14-18(3-11-24(20)27)2-9-23-10-6-21(15-26-23)19-4-7-22(25)8-5-19/h3-8,10-15,17H,16H2,1H3,(H,28,29,30)
InChIKeyUNTFSJYGKDJBCS-UHFFFAOYSA-N
XLogP5.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid?
The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid (CID 142782374) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid.
What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid?
The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid is CC(Cn1ccc2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc21)S(=O)(=O)O.
What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid?
The InChIKey is UNTFSJYGKDJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-17(31(28,29)30)16-27-13-12-20-14-18(3-11-24(20)27)2-9-23-10-6-21(15-26-23)19-4-7-22(25)8-5-19/h3-8,10-15,17H,16H2,1H3,(H,28,29,30).
What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid?
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid has a molecular weight of 450.95 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]propane-2-sulfonic acid is sourced from PubChem (CID 142782374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).