3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C22H20F6N2O4 — CID 42613051

IUPAC3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H20F6N2O4/c23-21(24,25)16-3-1-13(9-17(16)22(26,27)28)12-34-15-2-4-18-14(10-15)6-8-30(18)19(31)11-29-7-5-20(32)33/h1-4,9-10,29H,5-8,11-12H2,(H,32,33)
InChIKeyZVNMVANIJTWBOM-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.26
Rot. Bonds8

About 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 42613051) has the molecular formula C22H20F6N2O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID42613051
Molecular FormulaC22H20F6N2O4
Molecular Weight490.40 g/mol
Exact Mass490.13
IUPAC Name3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H20F6N2O4/c23-21(24,25)16-3-1-13(9-17(16)22(26,27)28)12-34-15-2-4-18-14(10-15)6-8-30(18)19(31)11-29-7-5-20(32)33/h1-4,9-10,29H,5-8,11-12H2,(H,32,33)
InChIKeyZVNMVANIJTWBOM-UHFFFAOYSA-N
XLogP4.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 42613051) is 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is ZVNMVANIJTWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O4/c23-21(24,25)16-3-1-13(9-17(16)22(26,27)28)12-34-15-2-4-18-14(10-15)6-8-30(18)19(31)11-29-7-5-20(32)33/h1-4,9-10,29H,5-8,11-12H2,(H,32,33).
What are the key properties of 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 490.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[[3,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 42613051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).