methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate

C15H17NO4 — CID 101146194

IUPACmethyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H](C)c1cccc2[nH]ccc12
InChIInChI=1S/C15H17NO4/c1-9(14(15(18)19-3)20-10(2)17)11-5-4-6-13-12(11)7-8-16-13/h4-9,14,16H,1-3H3/t9-,14+/m1/s1
InChIKeyGDFSACIWMZUKJY-OTYXRUKQSA-N
MW275.30 g/mol
LogP2.38
Rot. Bonds4

About methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate

methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate (PubChem CID 101146194) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate
PubChem CID101146194
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate
SMILESCOC(=O)[C@@H](OC(C)=O)[C@H](C)c1cccc2[nH]ccc12
InChIInChI=1S/C15H17NO4/c1-9(14(15(18)19-3)20-10(2)17)11-5-4-6-13-12(11)7-8-16-13/h4-9,14,16H,1-3H3/t9-,14+/m1/s1
InChIKeyGDFSACIWMZUKJY-OTYXRUKQSA-N
XLogP2.38
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-1-(1H-indol-4-yl)propan-2-one
CID 55270275
methyl 2-hydroxy-3-(1H-indole-4-carbonylamino)propanoate
CID 103957814
(1S,2S)-1-amino-1-(1H-indol-4-yl)propan-2-ol
CID 55273031
(1R,2S)-2-amino-1-(1H-indol-4-yl)propan-1-ol
CID 94841904
methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
CID 152504979
2-amino-1-(1H-indol-4-yl)ethanol
CID 13186941
2-amino-2-(1H-indol-4-yl)ethanol
CID 55282534
1-(1H-indol-4-yl)ethanesulfonic acid
CID 21290543
4-butan-2-yl-1H-indole;ethane
CID 143835108
1-(1H-indol-4-yl)-2,4-dimethylpentan-1-ol
CID 114200544
methyl (2R,3S)-3-(1H-indol-3-yl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
CID 10599619
3,4-dihydroxy-4-(1H-indol-4-yl)butanamide
CID 171899347

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate?
The IUPAC name of methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate (CID 101146194) is methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate?
The canonical SMILES for methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate is COC(=O)[C@@H](OC(C)=O)[C@H](C)c1cccc2[nH]ccc12.
What is the InChIKey of methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate?
The InChIKey is GDFSACIWMZUKJY-OTYXRUKQSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(14(15(18)19-3)20-10(2)17)11-5-4-6-13-12(11)7-8-16-13/h4-9,14,16H,1-3H3/t9-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate?
methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate has a molecular weight of 275.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-acetyloxy-3-(1H-indol-4-yl)butanoate is sourced from PubChem (CID 101146194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).