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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).