3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

C14H18N2O2 — CID 3861164

IUPAC3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3
InChIKeyAOHCBEAZXHZMOR-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.54
Rot. Bonds4

About 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate (PubChem CID 3861164) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
PubChem CID3861164
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3
InChIKeyAOHCBEAZXHZMOR-UHFFFAOYSA-N
XLogP0.54
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate (CID 3861164) is 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
The InChIKey is AOHCBEAZXHZMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3.
What are the key properties of 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate?
3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 3861164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).