4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid

C26H20N2O6S — CID 10601066

IUPAC4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H20N2O6S/c29-25(30)19-11-7-17(8-12-19)5-6-18-9-13-21(14-10-18)35(33,34)28-24(26(31)32)15-20-16-27-23-4-2-1-3-22(20)23/h1-4,7-14,16,24,27-28H,15H2,(H,29,30)(H,31,32)/t24-/m1/s1
InChIKeyPUJWEAOLJGFEFS-XMMPIXPASA-N
MW488.52 g/mol
LogP3.24
Rot. Bonds7

About 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid

4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid (PubChem CID 10601066) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid
PubChem CID10601066
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H20N2O6S/c29-25(30)19-11-7-17(8-12-19)5-6-18-9-13-21(14-10-18)35(33,34)28-24(26(31)32)15-20-16-27-23-4-2-1-3-22(20)23/h1-4,7-14,16,24,27-28H,15H2,(H,29,30)(H,31,32)/t24-/m1/s1
InChIKeyPUJWEAOLJGFEFS-XMMPIXPASA-N
XLogP3.24
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid (CID 10601066) is 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid?
The InChIKey is PUJWEAOLJGFEFS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20N2O6S/c29-25(30)19-11-7-17(8-12-19)5-6-18-9-13-21(14-10-18)35(33,34)28-24(26(31)32)15-20-16-27-23-4-2-1-3-22(20)23/h1-4,7-14,16,24,27-28H,15H2,(H,29,30)(H,31,32)/t24-/m1/s1.
What are the key properties of 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid?
4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid has a molecular weight of 488.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 10601066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).