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

C26H22N2O5S — CID 10624346

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H22N2O5S/c1-33-21-12-8-18(9-13-21)6-7-19-10-14-22(15-11-19)34(31,32)28-25(26(29)30)16-20-17-27-24-5-3-2-4-23(20)24/h2-5,8-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyCLEKQCRHVLOQSA-RUZDIDTESA-N
MW474.54 g/mol
LogP3.55
Rot. Bonds7

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

(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 10624346) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
PubChem CID10624346
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H22N2O5S/c1-33-21-12-8-18(9-13-21)6-7-19-10-14-22(15-11-19)34(31,32)28-25(26(29)30)16-20-17-27-24-5-3-2-4-23(20)24/h2-5,8-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyCLEKQCRHVLOQSA-RUZDIDTESA-N
XLogP3.55
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
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 (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid (CID 10624346) is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid is COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is CLEKQCRHVLOQSA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-33-21-12-8-18(9-13-21)6-7-19-10-14-22(15-11-19)34(31,32)28-25(26(29)30)16-20-17-27-24-5-3-2-4-23(20)24/h2-5,8-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 474.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10624346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).