2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid

C15H18FNO4S — CID 11301859

IUPAC2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
SMILESCCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyPLUFPQZYPPYBJR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.69
Rot. Bonds6

About 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid

2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid (PubChem CID 11301859) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
PubChem CID11301859
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Name2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
SMILESCCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyPLUFPQZYPPYBJR-UHFFFAOYSA-N
XLogP2.69
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid (CID 11301859) is 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid is CCCCS(=O)(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The InChIKey is PLUFPQZYPPYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid is sourced from PubChem (CID 11301859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).