2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid

C20H19FN2O5S — CID 11339083

IUPAC2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H19FN2O5S/c1-12-16(11-19(24)25)17-10-14(21)7-8-18(17)23(12)29(27,28)15-6-4-5-13(9-15)20(26)22(2)3/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyAGJLTRQCKFONCH-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.65
Rot. Bonds5

About 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid

2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 11339083) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
PubChem CID11339083
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C20H19FN2O5S/c1-12-16(11-19(24)25)17-10-14(21)7-8-18(17)23(12)29(27,28)15-6-4-5-13(9-15)20(26)22(2)3/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyAGJLTRQCKFONCH-UHFFFAOYSA-N
XLogP2.65
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid (CID 11339083) is 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
The InChIKey is AGJLTRQCKFONCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-12-16(11-19(24)25)17-10-14(21)7-8-18(17)23(12)29(27,28)15-6-4-5-13(9-15)20(26)22(2)3/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid?
2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11339083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).