3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid

C32H26ClF3N2O4 — CID 18947550

IUPAC3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(C(=O)C(F)(F)F)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C32H26ClF3N2O4/c1-31(2,30(40)41)16-27-28(29(39)32(34,35)36)24-15-23(42-18-22-12-9-20-5-3-4-6-25(20)37-22)13-14-26(24)38(27)17-19-7-10-21(33)11-8-19/h3-15H,16-18H2,1-2H3,(H,40,41)
InChIKeyTUZBROIZJFLQNZ-UHFFFAOYSA-N
MW595.02 g/mol
LogP7.87
Rot. Bonds9

About 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 18947550) has the molecular formula C32H26ClF3N2O4 and a molecular weight of 595.02 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID18947550
Molecular FormulaC32H26ClF3N2O4
Molecular Weight595.02 g/mol
Exact Mass594.15
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(C(=O)C(F)(F)F)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C32H26ClF3N2O4/c1-31(2,30(40)41)16-27-28(29(39)32(34,35)36)24-15-23(42-18-22-12-9-20-5-3-4-6-25(20)37-22)13-14-26(24)38(27)17-19-7-10-21(33)11-8-19/h3-15H,16-18H2,1-2H3,(H,40,41)
InChIKeyTUZBROIZJFLQNZ-UHFFFAOYSA-N
XLogP7.87
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 18947550) is 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1c(C(=O)C(F)(F)F)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is TUZBROIZJFLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N2O4/c1-31(2,30(40)41)16-27-28(29(39)32(34,35)36)24-15-23(42-18-22-12-9-20-5-3-4-6-25(20)37-22)13-14-26(24)38(27)17-19-7-10-21(33)11-8-19/h3-15H,16-18H2,1-2H3,(H,40,41).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 595.02 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-3-(2,2,2-trifluoroacetyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 18947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).