2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

C11H11N3O4 — CID 600156

IUPAC2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)
InChIKeyAWLWPSSHYJQPCH-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.03
Rot. Bonds4

About 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 600156) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid
PubChem CID600156
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)
InChIKeyAWLWPSSHYJQPCH-UHFFFAOYSA-N
XLogP1.03
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid (CID 600156) is 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is AWLWPSSHYJQPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16).
What are the key properties of 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 600156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).