2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid

C23H20FNO2S — CID 67695549

IUPAC2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid
SMILESCCSc1cc(CC(=O)O)cc2c1c1ccccc1n2Cc1cccc(F)c1
InChIInChI=1S/C23H20FNO2S/c1-2-28-21-12-16(13-22(26)27)11-20-23(21)18-8-3-4-9-19(18)25(20)14-15-6-5-7-17(24)10-15/h3-12H,2,13-14H2,1H3,(H,26,27)
InChIKeyJBDDZOUWOQYOGR-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.72
Rot. Bonds6

About 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid

2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid (PubChem CID 67695549) has the molecular formula C23H20FNO2S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid
PubChem CID67695549
Molecular FormulaC23H20FNO2S
Molecular Weight393.48 g/mol
Exact Mass393.12
IUPAC Name2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid
SMILESCCSc1cc(CC(=O)O)cc2c1c1ccccc1n2Cc1cccc(F)c1
InChIInChI=1S/C23H20FNO2S/c1-2-28-21-12-16(13-22(26)27)11-20-23(21)18-8-3-4-9-19(18)25(20)14-15-6-5-7-17(24)10-15/h3-12H,2,13-14H2,1H3,(H,26,27)
InChIKeyJBDDZOUWOQYOGR-UHFFFAOYSA-N
XLogP5.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid?
The IUPAC name of 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid (CID 67695549) is 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid is CCSc1cc(CC(=O)O)cc2c1c1ccccc1n2Cc1cccc(F)c1.
What is the InChIKey of 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid?
The InChIKey is JBDDZOUWOQYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO2S/c1-2-28-21-12-16(13-22(26)27)11-20-23(21)18-8-3-4-9-19(18)25(20)14-15-6-5-7-17(24)10-15/h3-12H,2,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid?
2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfanyl-9-[(3-fluorophenyl)methyl]carbazol-2-yl]acetic acid is sourced from PubChem (CID 67695549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).