[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid

C23H18F3N2O5PS2 — CID 46840481

IUPAC[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
SMILESO=P(O)(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3N2O5PS2/c24-23(25,26)17-8-5-15(6-9-17)7-10-18-11-12-22(35-18)36(32,33)28-21(34(29,30)31)13-16-14-27-20-4-2-1-3-19(16)20/h1-6,8-9,11-12,14,21,27-28H,13H2,(H2,29,30,31)/t21-/m1/s1
InChIKeyKUZGTDKEMOFFAR-OAQYLSRUSA-N
MW554.51 g/mol
LogP4.67
Rot. Bonds6

About [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid

[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid (PubChem CID 46840481) has the molecular formula C23H18F3N2O5PS2 and a molecular weight of 554.51 g/mol. Its IUPAC name is [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
PubChem CID46840481
Molecular FormulaC23H18F3N2O5PS2
Molecular Weight554.51 g/mol
Exact Mass554.03
IUPAC Name[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
SMILESO=P(O)(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C23H18F3N2O5PS2/c24-23(25,26)17-8-5-15(6-9-17)7-10-18-11-12-22(35-18)36(32,33)28-21(34(29,30)31)13-16-14-27-20-4-2-1-3-19(16)20/h1-6,8-9,11-12,14,21,27-28H,13H2,(H2,29,30,31)/t21-/m1/s1
InChIKeyKUZGTDKEMOFFAR-OAQYLSRUSA-N
XLogP4.67
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 90260545
(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 88925039
CID 154660254
CID 154660254
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid
CID 58478563
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
CID 59104387
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
N-[1-(1H-indol-3-yl)propan-2-yl]thiophene-2-sulfonamide
CID 3777897

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid?
The IUPAC name of [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid (CID 46840481) is [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid?
The canonical SMILES for [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid is O=P(O)(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid?
The InChIKey is KUZGTDKEMOFFAR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18F3N2O5PS2/c24-23(25,26)17-8-5-15(6-9-17)7-10-18-11-12-22(35-18)36(32,33)28-21(34(29,30)31)13-16-14-27-20-4-2-1-3-19(16)20/h1-6,8-9,11-12,14,21,27-28H,13H2,(H2,29,30,31)/t21-/m1/s1.
What are the key properties of [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid?
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid has a molecular weight of 554.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid is sourced from PubChem (CID 46840481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).