[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate

C33H31F2NO2S — CID 67761927

IUPAC[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate
SMILESCSc1c(-c2cccc(F)c2OC(=O)CCC(C)(C)C)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C33H31F2NO2S/c1-33(2,3)19-18-29(37)38-31-25(9-7-10-27(31)35)26-17-16-24-23-8-5-6-11-28(23)36(30(24)32(26)39-4)20-21-12-14-22(34)15-13-21/h5-17H,18-20H2,1-4H3
InChIKeyOIJNXTCYFCUVAO-UHFFFAOYSA-N
MW543.68 g/mol
LogP9.24
Rot. Bonds7

About [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate

[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate (PubChem CID 67761927) has the molecular formula C33H31F2NO2S and a molecular weight of 543.68 g/mol. Its IUPAC name is [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate
PubChem CID67761927
Molecular FormulaC33H31F2NO2S
Molecular Weight543.68 g/mol
Exact Mass543.20
IUPAC Name[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate
SMILESCSc1c(-c2cccc(F)c2OC(=O)CCC(C)(C)C)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C33H31F2NO2S/c1-33(2,3)19-18-29(37)38-31-25(9-7-10-27(31)35)26-17-16-24-23-8-5-6-11-28(23)36(30(24)32(26)39-4)20-21-12-14-22(34)15-13-21/h5-17H,18-20H2,1-4H3
InChIKeyOIJNXTCYFCUVAO-UHFFFAOYSA-N
XLogP9.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 59.24
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 [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate?
The IUPAC name of [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate (CID 67761927) is [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate.
What is the SMILES notation for [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate?
The canonical SMILES for [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate is CSc1c(-c2cccc(F)c2OC(=O)CCC(C)(C)C)ccc2c3ccccc3n(Cc3ccc(F)cc3)c12.
What is the InChIKey of [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate?
The InChIKey is OIJNXTCYFCUVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2NO2S/c1-33(2,3)19-18-29(37)38-31-25(9-7-10-27(31)35)26-17-16-24-23-8-5-6-11-28(23)36(30(24)32(26)39-4)20-21-12-14-22(34)15-13-21/h5-17H,18-20H2,1-4H3.
What are the key properties of [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate?
[2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate has a molecular weight of 543.68 g/mol, XLogP of 9.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[9-[(4-fluorophenyl)methyl]-1-methylsulfanylcarbazol-2-yl]phenyl] 4,4-dimethylpentanoate is sourced from PubChem (CID 67761927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).