2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid

C23H19NO3S — CID 3537629

IUPAC2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
SMILESCSc1ccc(-c2[nH]c3ccc(Oc4ccccc4)cc3c2CC(=O)O)cc1
InChIInChI=1S/C23H19NO3S/c1-28-18-10-7-15(8-11-18)23-20(14-22(25)26)19-13-17(9-12-21(19)24-23)27-16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHPFLMWZTAVCCKK-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.98
Rot. Bonds6

About 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid

2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid (PubChem CID 3537629) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
PubChem CID3537629
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
SMILESCSc1ccc(-c2[nH]c3ccc(Oc4ccccc4)cc3c2CC(=O)O)cc1
InChIInChI=1S/C23H19NO3S/c1-28-18-10-7-15(8-11-18)23-20(14-22(25)26)19-13-17(9-12-21(19)24-23)27-16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,25,26)
InChIKeyHPFLMWZTAVCCKK-UHFFFAOYSA-N
XLogP5.98
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic 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

2-[5-ethyl-2-(4-methylsulfanylphenyl)-1H-indol-3-yl]acetic acid
CID 3936804
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[5-butoxy-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3948737
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
2-(5-butoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 4991882
2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[7-fluoro-2-(3-phenoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5030612
2-[2-(4-methylsulfanylphenyl)-7-propan-2-yl-1H-indol-3-yl]acetic acid
CID 3596944
2-[2-(3,4-diethoxyphenyl)-5-ethoxy-1H-indol-3-yl]acetic acid
CID 3921291
2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5236278

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid (CID 3537629) is 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid is CSc1ccc(-c2[nH]c3ccc(Oc4ccccc4)cc3c2CC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid?
The InChIKey is HPFLMWZTAVCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-28-18-10-7-15(8-11-18)23-20(14-22(25)26)19-13-17(9-12-21(19)24-23)27-16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,25,26).
What are the key properties of 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid?
2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid has a molecular weight of 389.48 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3537629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).