2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid

C19H14F3NO3 — CID 177379489

IUPAC2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid
SMILESCn1cc(C(=O)C(F)(F)F)c2cc(-c3ccc(CC(=O)O)cc3)ccc21
InChIInChI=1S/C19H14F3NO3/c1-23-10-15(18(26)19(20,21)22)14-9-13(6-7-16(14)23)12-4-2-11(3-5-12)8-17(24)25/h2-7,9-10H,8H2,1H3,(H,24,25)
InChIKeyXINUVCUDTFUXSC-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.22
Rot. Bonds4

About 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid

2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid (PubChem CID 177379489) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid
PubChem CID177379489
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid
SMILESCn1cc(C(=O)C(F)(F)F)c2cc(-c3ccc(CC(=O)O)cc3)ccc21
InChIInChI=1S/C19H14F3NO3/c1-23-10-15(18(26)19(20,21)22)14-9-13(6-7-16(14)23)12-4-2-11(3-5-12)8-17(24)25/h2-7,9-10H,8H2,1H3,(H,24,25)
InChIKeyXINUVCUDTFUXSC-UHFFFAOYSA-N
XLogP4.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid (CID 177379489) is 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid is Cn1cc(C(=O)C(F)(F)F)c2cc(-c3ccc(CC(=O)O)cc3)ccc21.
What is the InChIKey of 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid?
The InChIKey is XINUVCUDTFUXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c1-23-10-15(18(26)19(20,21)22)14-9-13(6-7-16(14)23)12-4-2-11(3-5-12)8-17(24)25/h2-7,9-10H,8H2,1H3,(H,24,25).
What are the key properties of 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid?
2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid has a molecular weight of 361.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 177379489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).