[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate

C22H18FNO2S — CID 67571308

IUPAC[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate
SMILESCSc1c(OC(C)=O)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C22H18FNO2S/c1-14(25)26-20-12-11-18-17-5-3-4-6-19(17)24(21(18)22(20)27-2)13-15-7-9-16(23)10-8-15/h3-12H,13H2,1-2H3
InChIKeyRSVNMTLBCCSYDS-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.63
Rot. Bonds4

About [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate

[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate (PubChem CID 67571308) has the molecular formula C22H18FNO2S and a molecular weight of 379.46 g/mol. Its IUPAC name is [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate.

Molecular Properties

Compound Name[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate
PubChem CID67571308
Molecular FormulaC22H18FNO2S
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC Name[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate
SMILESCSc1c(OC(C)=O)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C22H18FNO2S/c1-14(25)26-20-12-11-18-17-5-3-4-6-19(17)24(21(18)22(20)27-2)13-15-7-9-16(23)10-8-15/h3-12H,13H2,1-2H3
InChIKeyRSVNMTLBCCSYDS-UHFFFAOYSA-N
XLogP5.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate?
The IUPAC name of [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate (CID 67571308) is [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate.
What is the SMILES notation for [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate?
The canonical SMILES for [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate is CSc1c(OC(C)=O)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12.
What is the InChIKey of [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate?
The InChIKey is RSVNMTLBCCSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO2S/c1-14(25)26-20-12-11-18-17-5-3-4-6-19(17)24(21(18)22(20)27-2)13-15-7-9-16(23)10-8-15/h3-12H,13H2,1-2H3.
What are the key properties of [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate?
[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate has a molecular weight of 379.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl] acetate is sourced from PubChem (CID 67571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).