2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H24FNO2S — CID 67159539

IUPAC2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(SC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H24FNO2S/c1-14-18(11-15-5-8-17(9-6-15)27-22(2,3)4)19-12-16(23)7-10-20(19)24(14)13-21(25)26/h5-10,12H,11,13H2,1-4H3,(H,25,26)
InChIKeySKBKQJHNXXMPON-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.65
Rot. Bonds5

About 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 67159539) has the molecular formula C22H24FNO2S and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID67159539
Molecular FormulaC22H24FNO2S
Molecular Weight385.50 g/mol
Exact Mass385.15
IUPAC Name2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(SC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H24FNO2S/c1-14-18(11-15-5-8-17(9-6-15)27-22(2,3)4)19-12-16(23)7-10-20(19)24(14)13-21(25)26/h5-10,12H,11,13H2,1-4H3,(H,25,26)
InChIKeySKBKQJHNXXMPON-UHFFFAOYSA-N
XLogP5.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 67159539) is 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc(SC(C)(C)C)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is SKBKQJHNXXMPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2S/c1-14-18(11-15-5-8-17(9-6-15)27-22(2,3)4)19-12-16(23)7-10-20(19)24(14)13-21(25)26/h5-10,12H,11,13H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 385.50 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67159539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).