methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate

C13H10F3NO4 — CID 72737260

IUPACmethyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1c[nH]c2ccc(C=O)cc12)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-21-11(19)12(20,13(14,15)16)9-5-17-10-3-2-7(6-18)4-8(9)10/h2-6,17,20H,1H3/t12-/m1/s1
InChIKeyUBBAPRGNNWWSLJ-GFCCVEGCSA-N
MW301.22 g/mol
LogP1.90
Rot. Bonds3

About methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate

methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate (PubChem CID 72737260) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate
PubChem CID72737260
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(c1c[nH]c2ccc(C=O)cc12)C(F)(F)F
InChIInChI=1S/C13H10F3NO4/c1-21-11(19)12(20,13(14,15)16)9-5-17-10-3-2-7(6-18)4-8(9)10/h2-6,17,20H,1H3/t12-/m1/s1
InChIKeyUBBAPRGNNWWSLJ-GFCCVEGCSA-N
XLogP1.90
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate (CID 72737260) is methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate is COC(=O)[C@](O)(c1c[nH]c2ccc(C=O)cc12)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate?
The InChIKey is UBBAPRGNNWWSLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-21-11(19)12(20,13(14,15)16)9-5-17-10-3-2-7(6-18)4-8(9)10/h2-6,17,20H,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate?
methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate has a molecular weight of 301.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-(5-formyl-1H-indol-3-yl)-2-hydroxypropanoate is sourced from PubChem (CID 72737260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).