2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

C20H15ClF3NO4 — CID 46216291

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(20(22,23)24)9-16(14)25(10)19(28)11-3-5-12(21)6-4-11/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyHKOGAYGEEUIHJP-UHFFFAOYSA-N
MW425.79 g/mol
LogP4.95
Rot. Bonds4

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 46216291) has the molecular formula C20H15ClF3NO4 and a molecular weight of 425.79 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID46216291
Molecular FormulaC20H15ClF3NO4
Molecular Weight425.79 g/mol
Exact Mass425.06
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(20(22,23)24)9-16(14)25(10)19(28)11-3-5-12(21)6-4-11/h3-7,9H,8H2,1-2H3,(H,26,27)
InChIKeyHKOGAYGEEUIHJP-UHFFFAOYSA-N
XLogP4.95
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid (CID 46216291) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1C(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is HKOGAYGEEUIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO4/c1-10-13(8-18(26)27)14-7-17(29-2)15(20(22,23)24)9-16(14)25(10)19(28)11-3-5-12(21)6-4-11/h3-7,9H,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 425.79 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 46216291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).