2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid

C19H18FNO4S — CID 11176300

IUPAC2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H18FNO4S/c1-12-16(9-13-3-6-15(7-4-13)26(2,24)25)17-10-14(20)5-8-18(17)21(12)11-19(22)23/h3-8,10H,9,11H2,1-2H3,(H,22,23)
InChIKeyVURBJTJUNFTLRH-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.17
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid (PubChem CID 11176300) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
PubChem CID11176300
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C19H18FNO4S/c1-12-16(9-13-3-6-15(7-4-13)26(2,24)25)17-10-14(20)5-8-18(17)21(12)11-19(22)23/h3-8,10H,9,11H2,1-2H3,(H,22,23)
InChIKeyVURBJTJUNFTLRH-UHFFFAOYSA-N
XLogP3.17
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid (CID 11176300) is 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid is Cc1c(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
The InChIKey is VURBJTJUNFTLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-12-16(9-13-3-6-15(7-4-13)26(2,24)25)17-10-14(20)5-8-18(17)21(12)11-19(22)23/h3-8,10H,9,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid has a molecular weight of 375.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 11176300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).