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

C20H16F3NO4 — CID 19849814

IUPAC2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyWSJYANUXYPFGPR-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.29
Rot. Bonds4

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

2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (PubChem CID 19849814) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
PubChem CID19849814
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyWSJYANUXYPFGPR-UHFFFAOYSA-N
XLogP4.29
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid (CID 19849814) is 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
The InChIKey is WSJYANUXYPFGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid has a molecular weight of 391.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 19849814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).