(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid

C25H19F2NO4S2 — CID 58478507

IUPAC(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid
SMILESCc1cc2c(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c[nH]c2cc1F
InChIInChI=1S/C25H19F2NO4S2/c1-15-10-21-17(13-28-23(21)12-22(15)27)11-18(25(29)30)14-34(31,32)24-9-8-20(33-24)7-4-16-2-5-19(26)6-3-16/h2-3,5-6,8-10,12-13,18,28H,11,14H2,1H3,(H,29,30)
InChIKeyAGDQDAYBXAZUEQ-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.93
Rot. Bonds6

About (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid

(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid (PubChem CID 58478507) has the molecular formula C25H19F2NO4S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid
PubChem CID58478507
Molecular FormulaC25H19F2NO4S2
Molecular Weight499.56 g/mol
Exact Mass499.07
IUPAC Name(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid
SMILESCc1cc2c(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c[nH]c2cc1F
InChIInChI=1S/C25H19F2NO4S2/c1-15-10-21-17(13-28-23(21)12-22(15)27)11-18(25(29)30)14-34(31,32)24-9-8-20(33-24)7-4-16-2-5-19(26)6-3-16/h2-3,5-6,8-10,12-13,18,28H,11,14H2,1H3,(H,29,30)
InChIKeyAGDQDAYBXAZUEQ-UHFFFAOYSA-N
XLogP4.93
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

S-3304
CID 10718956
(R)-3-(1H-Indol-3-yl)-2-(5-p-tolyl-thiophene-2-sulfonylamino)-propionic acid
CID 11797382
(2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 16324483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 10529587
(R)-3-(1H-Indol-3-yl)-2-(5-o-tolylethynyl-thiophene-2-sulfonylamino)-propionic acid
CID 10576110
(R)-3-(1H-Indol-3-yl)-2-[5-(4-nitro-phenylethynyl)-thiophene-2-sulfonylamino]-propionic acid
CID 10791372
(R)-3-(1H-Indol-3-yl)-2-[5-(2-nitro-phenylethynyl)-thiophene-2-sulfonylamino]-propionic acid
CID 10838949
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 11798873
R-3-(1H-Indol-3-yl)-2-(5-(p-tolyleth ynyl)thiophene-2
CID 74084831
(2R)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 9914414
(2S)-3-(5-fluoro-1H-indol-3-yl)-2-[[5-(4-pyrrolidin-1-ylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 12019924
3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 20723062

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid?
The IUPAC name of (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid (CID 58478507) is (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid is Cc1cc2c(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c[nH]c2cc1F.
What is the InChIKey of (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid?
The InChIKey is AGDQDAYBXAZUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4S2/c1-15-10-21-17(13-28-23(21)12-22(15)27)11-18(25(29)30)14-34(31,32)24-9-8-20(33-24)7-4-16-2-5-19(26)6-3-16/h2-3,5-6,8-10,12-13,18,28H,11,14H2,1H3,(H,29,30).
What are the key properties of (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid?
(2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid has a molecular weight of 499.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-fluoro-5-methyl-1H-indol-3-yl)methyl]-3-[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 58478507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).