ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate

C14H14F3NO3 — CID 11587514

IUPACethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@](O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3/t13-/m1/s1
InChIKeyDEJAANIXKYEQND-CYBMUJFWSA-N
MW301.26 g/mol
LogP2.49
Rot. Bonds3

About ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate

ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (PubChem CID 11587514) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
PubChem CID11587514
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
SMILESCCOC(=O)[C@](O)(c1cn(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3/t13-/m1/s1
InChIKeyDEJAANIXKYEQND-CYBMUJFWSA-N
XLogP2.49
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
1-Methylindole-3-carboxylic acid
CID 854040
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
CID 3726295
2-(1-methyl-1H-indol-3-yl)succinic acid
CID 2946636
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
CID 3243569
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
alpha-Methoxy-1H-indole-3-propanoic acid
CID 84128275
alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid
CID 84128291
ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-nitro-1H-indol-3-yl)propanoate
CID 72195560
Methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
CID 611765
1-(Benzyloxycarbonyl)indol-3-yl acetic Acid
CID 10828666

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate (CID 11587514) is ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is CCOC(=O)[C@](O)(c1cn(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
The InChIKey is DEJAANIXKYEQND-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)10-8-18(2)11-7-5-4-6-9(10)11/h4-8,20H,3H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate has a molecular weight of 301.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 11587514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).