2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

C16H13F2NO3S — CID 11624202

IUPAC2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1csc(F)c1
InChIInChI=1S/C16H13F2NO3S/c1-8-10(4-16(21)22)11-3-14(20)12(17)5-13(11)19(8)6-9-2-15(18)23-7-9/h2-3,5,7,20H,4,6H2,1H3,(H,21,22)
InChIKeyASVUEGHUWKQLSE-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.67
Rot. Bonds4

About 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 11624202) has the molecular formula C16H13F2NO3S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID11624202
Molecular FormulaC16H13F2NO3S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1csc(F)c1
InChIInChI=1S/C16H13F2NO3S/c1-8-10(4-16(21)22)11-3-14(20)12(17)5-13(11)19(8)6-9-2-15(18)23-7-9/h2-3,5,7,20H,4,6H2,1H3,(H,21,22)
InChIKeyASVUEGHUWKQLSE-UHFFFAOYSA-N
XLogP3.67
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
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-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 11624202) is 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1csc(F)c1.
What is the InChIKey of 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is ASVUEGHUWKQLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S/c1-8-10(4-16(21)22)11-3-14(20)12(17)5-13(11)19(8)6-9-2-15(18)23-7-9/h2-3,5,7,20H,4,6H2,1H3,(H,21,22).
What are the key properties of 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 337.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(5-fluorothiophen-3-yl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 11624202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).