3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid

C26H25NO3S — CID 68825360

IUPAC3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCCSc2ccccc2)c(-c2ccc3[nH]ccc3c2)c1)C(=O)O
InChIInChI=1S/C26H25NO3S/c1-18(26(28)29)15-19-7-10-25(30-13-14-31-22-5-3-2-4-6-22)23(16-19)20-8-9-24-21(17-20)11-12-27-24/h2-12,16-18,27H,13-15H2,1H3,(H,28,29)
InChIKeyHQIAVIRAHXGNEZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.27
Rot. Bonds9

About 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid

3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid (PubChem CID 68825360) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
PubChem CID68825360
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(OCCSc2ccccc2)c(-c2ccc3[nH]ccc3c2)c1)C(=O)O
InChIInChI=1S/C26H25NO3S/c1-18(26(28)29)15-19-7-10-25(30-13-14-31-22-5-3-2-4-6-22)23(16-19)20-8-9-24-21(17-20)11-12-27-24/h2-12,16-18,27H,13-15H2,1H3,(H,28,29)
InChIKeyHQIAVIRAHXGNEZ-UHFFFAOYSA-N
XLogP6.27
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic 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

3-[4-(cyclohexylmethoxy)-3-(1H-indol-6-yl)phenyl]-2-methylpropanoic acid
CID 68826528
methyl 3-[2-[3-(1H-indol-5-yl)phenyl]-4-(2-phenylsulfanylethoxy)phenyl]propanoate
CID 142669630
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771
3-[4-(2-ethylbutoxy)-3-(1H-indazol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828710
3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
CID 22559152
3-[3-(1H-indol-5-yl)-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 10237427
3-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-isoquinolin-6-ylphenyl]-2-methylpropanoic acid
CID 68829756
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)phenyl]-2-methylpropanoic acid
CID 68828892
3-[4-(cyclopentylmethoxy)-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoic acid
CID 68826339
5-[2-[(2-phenylphenyl)methoxy]phenyl]-1H-indole
CID 141077944
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid (CID 68825360) is 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(OCCSc2ccccc2)c(-c2ccc3[nH]ccc3c2)c1)C(=O)O.
What is the InChIKey of 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid?
The InChIKey is HQIAVIRAHXGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-18(26(28)29)15-19-7-10-25(30-13-14-31-22-5-3-2-4-6-22)23(16-19)20-8-9-24-21(17-20)11-12-27-24/h2-12,16-18,27H,13-15H2,1H3,(H,28,29).
What are the key properties of 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid?
3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid has a molecular weight of 431.56 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68825360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).