[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate

C13H14N2O3 — CID 57152868

IUPAC[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C[C@H](N)C=O)c2c1
InChIInChI=1S/C13H14N2O3/c1-8(17)18-11-2-3-13-12(5-11)9(6-15-13)4-10(14)7-16/h2-3,5-7,10,15H,4,14H2,1H3/t10-/m0/s1
InChIKeyPCTJTDWLPURJGA-JTQLQIEISA-N
MW246.27 g/mol
LogP1.16
Rot. Bonds4

About [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate

[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate (PubChem CID 57152868) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
PubChem CID57152868
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]cc(C[C@H](N)C=O)c2c1
InChIInChI=1S/C13H14N2O3/c1-8(17)18-11-2-3-13-12(5-11)9(6-15-13)4-10(14)7-16/h2-3,5-7,10,15H,4,14H2,1H3/t10-/m0/s1
InChIKeyPCTJTDWLPURJGA-JTQLQIEISA-N
XLogP1.16
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
2-amino-3-(1H-indol-3-yl)propanal;methanol
CID 144925794
(3-chloro-1H-indol-5-yl) acetate
CID 174442875
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
CID 88979220
1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-amine
CID 135044105
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate?
The IUPAC name of [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate (CID 57152868) is [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate?
The canonical SMILES for [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]cc(C[C@H](N)C=O)c2c1.
What is the InChIKey of [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate?
The InChIKey is PCTJTDWLPURJGA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(17)18-11-2-3-13-12(5-11)9(6-15-13)4-10(14)7-16/h2-3,5-7,10,15H,4,14H2,1H3/t10-/m0/s1.
What are the key properties of [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate?
[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate has a molecular weight of 246.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate is sourced from PubChem (CID 57152868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).