2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid

C20H15ClF3NO5 — CID 18453825

IUPAC2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H15ClF3NO5/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyTYUPQUJCIZBNNO-UHFFFAOYSA-N
MW441.79 g/mol
LogP4.83
Rot. Bonds5

About 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid

2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 18453825) has the molecular formula C20H15ClF3NO5 and a molecular weight of 441.79 g/mol. Its IUPAC name is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID18453825
Molecular FormulaC20H15ClF3NO5
Molecular Weight441.79 g/mol
Exact Mass441.06
IUPAC Name2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1Cl
InChIInChI=1S/C20H15ClF3NO5/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyTYUPQUJCIZBNNO-UHFFFAOYSA-N
XLogP4.83
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.79
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid (CID 18453825) is 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1Cl.
What is the InChIKey of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is TYUPQUJCIZBNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO5/c1-10-13(8-18(26)27)14-7-17(29-2)15(21)9-16(14)25(10)19(28)11-3-5-12(6-4-11)30-20(22,23)24/h3-7,9H,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid?
2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 441.79 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).