[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride

C12H15ClN2O2 — CID 2737346

IUPAC[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)C([NH3+])Cc1c[nH]c2ccccc12.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H
InChIKeyXNFNGGQRDXFYMM-UHFFFAOYSA-N
MW254.72 g/mol
LogP-2.50
Rot. Bonds3

About [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride

[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride (PubChem CID 2737346) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
PubChem CID2737346
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)C([NH3+])Cc1c[nH]c2ccccc12.[Cl-]
InChIInChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H
InChIKeyXNFNGGQRDXFYMM-UHFFFAOYSA-N
XLogP-2.50
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 7031913
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
[(2R)-3-(1H-indol-3-yl)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium
CID 7006688
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
[(2S)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10516015
[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10708151
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905

Frequently Asked Questions

What is the IUPAC name of [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride (CID 2737346) is [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride is COC(=O)C([NH3+])Cc1c[nH]c2ccccc12.[Cl-].
What is the InChIKey of [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The InChIKey is XNFNGGQRDXFYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H.
What are the key properties of [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride?
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride has a molecular weight of 254.72 g/mol, XLogP of -2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 2737346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).