2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid

C11H13N2O2+ — CID 22525023

IUPAC2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid
SMILESNC(CC1=C[NH2+]c2ccccc21)C(=O)O
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1
InChIKeyQIVBCDIJIAJPQS-UHFFFAOYSA-O
MW205.24 g/mol
LogP0.04
Rot. Bonds3

About 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid

2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid (PubChem CID 22525023) has the molecular formula C11H13N2O2+ and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid
PubChem CID22525023
Molecular FormulaC11H13N2O2+
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid
SMILESNC(CC1=C[NH2+]c2ccccc21)C(=O)O
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1
InChIKeyQIVBCDIJIAJPQS-UHFFFAOYSA-O
XLogP0.04
TPSA79.93 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid (CID 22525023) is 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid is NC(CC1=C[NH2+]c2ccccc21)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid?
The InChIKey is QIVBCDIJIAJPQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1.
What are the key properties of 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid?
2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid has a molecular weight of 205.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-1-ium-3-yl)propanoic acid is sourced from PubChem (CID 22525023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).