2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid

C22H17F3N2O2 — CID 10046404

IUPAC2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O
InChIInChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeyHYJFNTQMONCVNH-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.58
Rot. Bonds3

About 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid

2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid (PubChem CID 10046404) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid
PubChem CID10046404
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O
InChIInChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeyHYJFNTQMONCVNH-UHFFFAOYSA-N
XLogP5.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid (CID 10046404) is 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid is Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid?
The InChIKey is HYJFNTQMONCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29).
What are the key properties of 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid?
2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid has a molecular weight of 398.38 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[8-(trifluoromethyl)quinolin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 10046404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).