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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Related Compounds

CID 57364
CID 57364
CID 2737635
CID 2737635
CID 74280
CID 74280
CID 3726295
CID 3726295
CID 19605739
CID 19605739
CID 3243569
CID 3243569
CID 439951
CID 439951
CID 84128275
CID 84128275
CID 164946663
CID 164946663
CID 14973214
CID 14973214
CID 14973215
CID 14973215
CID 71767833
CID 71767833

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).