2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid

C23H18F3NO2S — CID 67695700

IUPAC2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c2c3ccccc3n(SCCc3ccccc3)c2c1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)18-12-16(14-21(28)29)13-20-22(18)17-8-4-5-9-19(17)27(20)30-11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,28,29)
InChIKeyMGMKDWHSASZOCP-UHFFFAOYSA-N
MW429.46 g/mol
LogP6.18
Rot. Bonds6

About 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid

2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid (PubChem CID 67695700) has the molecular formula C23H18F3NO2S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid
PubChem CID67695700
Molecular FormulaC23H18F3NO2S
Molecular Weight429.46 g/mol
Exact Mass429.10
IUPAC Name2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)c2c3ccccc3n(SCCc3ccccc3)c2c1
InChIInChI=1S/C23H18F3NO2S/c24-23(25,26)18-12-16(14-21(28)29)13-20-22(18)17-8-4-5-9-19(17)27(20)30-11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,28,29)
InChIKeyMGMKDWHSASZOCP-UHFFFAOYSA-N
XLogP6.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-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

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid?
The IUPAC name of 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid (CID 67695700) is 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid.
What is the SMILES notation for 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid?
The canonical SMILES for 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)c2c3ccccc3n(SCCc3ccccc3)c2c1.
What is the InChIKey of 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid?
The InChIKey is MGMKDWHSASZOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO2S/c24-23(25,26)18-12-16(14-21(28)29)13-20-22(18)17-8-4-5-9-19(17)27(20)30-11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2,(H,28,29).
What are the key properties of 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid?
2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid has a molecular weight of 429.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-phenylethylsulfanyl)-4-(trifluoromethyl)carbazol-2-yl]acetic acid is sourced from PubChem (CID 67695700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).