2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid

C18H13BrF3NO2 — CID 25106858

IUPAC2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C18H13BrF3NO2/c19-13-5-6-16-14(8-13)12(7-17(24)25)10-23(16)9-11-3-1-2-4-15(11)18(20,21)22/h1-6,8,10H,7,9H2,(H,24,25)
InChIKeyDHGNKNQUPPEFOQ-UHFFFAOYSA-N
MW412.21 g/mol
LogP5.10
Rot. Bonds4

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

2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (PubChem CID 25106858) has the molecular formula C18H13BrF3NO2 and a molecular weight of 412.21 g/mol. Its IUPAC name is 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
PubChem CID25106858
Molecular FormulaC18H13BrF3NO2
Molecular Weight412.21 g/mol
Exact Mass411.01
IUPAC Name2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2C(F)(F)F)c2ccc(Br)cc12
InChIInChI=1S/C18H13BrF3NO2/c19-13-5-6-16-14(8-13)12(7-17(24)25)10-23(16)9-11-3-1-2-4-15(11)18(20,21)22/h1-6,8,10H,7,9H2,(H,24,25)
InChIKeyDHGNKNQUPPEFOQ-UHFFFAOYSA-N
XLogP5.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid (CID 25106858) is 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccccc2C(F)(F)F)c2ccc(Br)cc12.
What is the InChIKey of 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
The InChIKey is DHGNKNQUPPEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO2/c19-13-5-6-16-14(8-13)12(7-17(24)25)10-23(16)9-11-3-1-2-4-15(11)18(20,21)22/h1-6,8,10H,7,9H2,(H,24,25).
What are the key properties of 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid?
2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid has a molecular weight of 412.21 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 25106858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).