3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

C15H13ClF3NO4 — CID 134816869

IUPAC3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O
InChIInChI=1S/C15H13ClF3NO4/c1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19/h4-5,20H,2-3,6H2,1H3,(H,21,22)
InChIKeyUENDYERRIFGZDJ-UHFFFAOYSA-N
MW363.72 g/mol
LogP4.03
Rot. Bonds5

About 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 134816869) has the molecular formula C15H13ClF3NO4 and a molecular weight of 363.72 g/mol. Its IUPAC name is 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
PubChem CID134816869
Molecular FormulaC15H13ClF3NO4
Molecular Weight363.72 g/mol
Exact Mass363.05
IUPAC Name3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESCCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O
InChIInChI=1S/C15H13ClF3NO4/c1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19/h4-5,20H,2-3,6H2,1H3,(H,21,22)
InChIKeyUENDYERRIFGZDJ-UHFFFAOYSA-N
XLogP4.03
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (CID 134816869) is 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is CCOC(=O)c1[nH]c2ccc(Cl)c(C(F)(F)F)c2c1CCC(=O)O.
What is the InChIKey of 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is UENDYERRIFGZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4/c1-2-24-14(23)13-7(3-6-10(21)22)11-9(20-13)5-4-8(16)12(11)15(17,18)19/h4-5,20H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 363.72 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-ethoxycarbonyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 134816869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).