2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid

C18H12F3NO3 — CID 162537823

IUPAC2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)17(25)22-10-12(9-16(23)24)14-3-1-2-4-15(14)22/h1-8,10H,9H2,(H,23,24)
InChIKeyWYYIDQDVKYJGRR-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid

2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (PubChem CID 162537823) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
PubChem CID162537823
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)17(25)22-10-12(9-16(23)24)14-3-1-2-4-15(14)22/h1-8,10H,9H2,(H,23,24)
InChIKeyWYYIDQDVKYJGRR-UHFFFAOYSA-N
XLogP3.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (CID 162537823) is 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The InChIKey is WYYIDQDVKYJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)17(25)22-10-12(9-16(23)24)14-3-1-2-4-15(14)22/h1-8,10H,9H2,(H,23,24).
What are the key properties of 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid has a molecular weight of 347.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 162537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).