2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid

C15H20NO2+ — CID 14117639

IUPAC2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid
SMILESCC[N+]1=C(C)C(C)(C)c2cc(CC(=O)O)ccc21
InChIInChI=1S/C15H19NO2/c1-5-16-10(2)15(3,4)12-8-11(9-14(17)18)6-7-13(12)16/h6-8H,5,9H2,1-4H3/p+1
InChIKeyFBEIQZOAKIMTST-UHFFFAOYSA-O
MW246.33 g/mol
LogP2.73
Rot. Bonds3

About 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid

2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid (PubChem CID 14117639) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid
PubChem CID14117639
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid
SMILESCC[N+]1=C(C)C(C)(C)c2cc(CC(=O)O)ccc21
InChIInChI=1S/C15H19NO2/c1-5-16-10(2)15(3,4)12-8-11(9-14(17)18)6-7-13(12)16/h6-8H,5,9H2,1-4H3/p+1
InChIKeyFBEIQZOAKIMTST-UHFFFAOYSA-O
XLogP2.73
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid (CID 14117639) is 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid is CC[N+]1=C(C)C(C)(C)c2cc(CC(=O)O)ccc21.
What is the InChIKey of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid?
The InChIKey is FBEIQZOAKIMTST-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO2/c1-5-16-10(2)15(3,4)12-8-11(9-14(17)18)6-7-13(12)16/h6-8H,5,9H2,1-4H3/p+1.
What are the key properties of 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid?
2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid has a molecular weight of 246.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)acetic acid is sourced from PubChem (CID 14117639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).