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

C12H14N2O2 — CID 25201460

IUPAC2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate
SMILESCc1ccc2[nH]cc(CC([NH3+])C(=O)[O-])c2c1
InChIInChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
InChIKeyHUNCSWANZMJLPM-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.62
Rot. Bonds3

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

2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate (PubChem CID 25201460) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate
PubChem CID25201460
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate
SMILESCc1ccc2[nH]cc(CC([NH3+])C(=O)[O-])c2c1
InChIInChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
InChIKeyHUNCSWANZMJLPM-UHFFFAOYSA-N
XLogP-0.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate (CID 25201460) is 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate is Cc1ccc2[nH]cc(CC([NH3+])C(=O)[O-])c2c1.
What is the InChIKey of 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate?
The InChIKey is HUNCSWANZMJLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16).
What are the key properties of 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate?
2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate has a molecular weight of 218.26 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(5-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 25201460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).