2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid

C20H19ClFNO2S — CID 67856668

IUPAC2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid
SMILESCSc1c(C(C)(C)C(=O)O)n(Cc2ccccc2Cl)c2ccc(F)cc12
InChIInChI=1S/C20H19ClFNO2S/c1-20(2,19(24)25)18-17(26-3)14-10-13(22)8-9-16(14)23(18)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyITKKIMKMSOHXQH-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.57
Rot. Bonds5

About 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid

2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid (PubChem CID 67856668) has the molecular formula C20H19ClFNO2S and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid
PubChem CID67856668
Molecular FormulaC20H19ClFNO2S
Molecular Weight391.90 g/mol
Exact Mass391.08
IUPAC Name2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid
SMILESCSc1c(C(C)(C)C(=O)O)n(Cc2ccccc2Cl)c2ccc(F)cc12
InChIInChI=1S/C20H19ClFNO2S/c1-20(2,19(24)25)18-17(26-3)14-10-13(22)8-9-16(14)23(18)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyITKKIMKMSOHXQH-UHFFFAOYSA-N
XLogP5.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-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

2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfonylindol-2-yl]acetic acid
CID 67856609
[2-chloro-5-fluoro-1-[(2-fluorophenyl)methyl]indol-3-yl]methanol
CID 82268825
5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
CID 92746413
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
4-[(2-chlorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 39733814
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[2-(2-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53209016
[1-[(2-chlorophenyl)methyl]-3-phenyl-5-(trifluoromethyl)indol-2-yl]methanol
CID 140928472
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
N-[(2-chlorophenyl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9209761

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid (CID 67856668) is 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid is CSc1c(C(C)(C)C(=O)O)n(Cc2ccccc2Cl)c2ccc(F)cc12.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid?
The InChIKey is ITKKIMKMSOHXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2S/c1-20(2,19(24)25)18-17(26-3)14-10-13(22)8-9-16(14)23(18)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid?
2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid has a molecular weight of 391.90 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfanylindol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 67856668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).