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

C18H16FNO4S — CID 11473905

IUPAC2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H16FNO4S/c1-12-15(10-18(21)22)16-9-14(19)7-8-17(16)20(12)25(23,24)11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyBKFPOXJLLJQFTF-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.09
Rot. Bonds5

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

2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid (PubChem CID 11473905) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
PubChem CID11473905
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Name2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H16FNO4S/c1-12-15(10-18(21)22)16-9-14(19)7-8-17(16)20(12)25(23,24)11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyBKFPOXJLLJQFTF-UHFFFAOYSA-N
XLogP3.09
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid
CID 11418447
2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
CID 11407637
2-(5-fluoro-2-methyl-1-pyridin-3-ylsulfonylindol-3-yl)acetic acid
CID 11198842
2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 11352062
2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
CID 11339083
2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
CID 91113852
2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
CID 91233530
2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid
CID 11464546
2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
CID 91564511
2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid
CID 90727665
2-[1-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-fluoro-2-methylindol-3-yl]acetic acid;ethane
CID 145241135
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid (CID 11473905) is 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
The InChIKey is BKFPOXJLLJQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-12-15(10-18(21)22)16-9-14(19)7-8-17(16)20(12)25(23,24)11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid?
2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid has a molecular weight of 361.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid is sourced from PubChem (CID 11473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).