ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate

C14H17NO3 — CID 14735622

IUPACethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(16)9(2)11-8-15-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyBIFYNMVQOPJLSO-NOZJJQNGSA-N
MW247.29 g/mol
LogP2.20
Rot. Bonds4

About ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate

ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate (PubChem CID 14735622) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
PubChem CID14735622
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)[C@H](O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)13(16)9(2)11-8-15-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyBIFYNMVQOPJLSO-NOZJJQNGSA-N
XLogP2.20
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate (CID 14735622) is ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate is CCOC(=O)[C@H](O)[C@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate?
The InChIKey is BIFYNMVQOPJLSO-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)13(16)9(2)11-8-15-12-7-5-4-6-10(11)12/h4-9,13,15-16H,3H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate?
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate has a molecular weight of 247.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 14735622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).