3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid

C19H15F3N2O4 — CID 134693717

IUPAC3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)
InChIKeyYOCROJNDVYFOIL-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.65
Rot. Bonds6

About 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid

3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid (PubChem CID 134693717) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid
PubChem CID134693717
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid
SMILESNC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)
InChIKeyYOCROJNDVYFOIL-UHFFFAOYSA-N
XLogP3.65
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid (CID 134693717) is 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid is NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid?
The InChIKey is YOCROJNDVYFOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26).
What are the key properties of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid?
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid has a molecular weight of 392.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 134693717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).