2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

C19H13BrFNO2S — CID 25106507

IUPAC2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc3ccc(F)cc23)c2ccc(Br)cc12
InChIInChI=1S/C19H13BrFNO2S/c20-13-1-3-17-15(6-13)11(5-19(23)24)8-22(17)9-12-10-25-18-4-2-14(21)7-16(12)18/h1-4,6-8,10H,5,9H2,(H,23,24)
InChIKeyZDWMTINDSILKHT-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.43
Rot. Bonds4

About 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid

2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (PubChem CID 25106507) has the molecular formula C19H13BrFNO2S and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
PubChem CID25106507
Molecular FormulaC19H13BrFNO2S
Molecular Weight418.29 g/mol
Exact Mass416.98
IUPAC Name2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2csc3ccc(F)cc23)c2ccc(Br)cc12
InChIInChI=1S/C19H13BrFNO2S/c20-13-1-3-17-15(6-13)11(5-19(23)24)8-22(17)9-12-10-25-18-4-2-14(21)7-16(12)18/h1-4,6-8,10H,5,9H2,(H,23,24)
InChIKeyZDWMTINDSILKHT-UHFFFAOYSA-N
XLogP5.43
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid (CID 25106507) is 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2csc3ccc(F)cc23)c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
The InChIKey is ZDWMTINDSILKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFNO2S/c20-13-1-3-17-15(6-13)11(5-19(23)24)8-22(17)9-12-10-25-18-4-2-14(21)7-16(12)18/h1-4,6-8,10H,5,9H2,(H,23,24).
What are the key properties of 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid?
2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid has a molecular weight of 418.29 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 25106507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).