(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate

C12H14N2O3 — CID 6921545

IUPAC(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
SMILESCOc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1
InChIInChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyKVNPSKDDJARYKK-JTQLQIEISA-N
MW234.25 g/mol
LogP-0.92
Rot. Bonds4

About (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate

(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate (PubChem CID 6921545) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
PubChem CID6921545
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate
SMILESCOc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1
InChIInChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyKVNPSKDDJARYKK-JTQLQIEISA-N
XLogP-0.92
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate (CID 6921545) is (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate is COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1.
What is the InChIKey of (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate?
The InChIKey is KVNPSKDDJARYKK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate?
(2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate has a molecular weight of 234.25 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(5-methoxy-1H-indol-3-yl)propanoate is sourced from PubChem (CID 6921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).