2-(5-nitroindol-1-yl)propanoic acid

C11H10N2O4 — CID 60756249

IUPAC2-(5-nitroindol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H10N2O4/c1-7(11(14)15)12-5-4-8-6-9(13(16)17)2-3-10(8)12/h2-7H,1H3,(H,14,15)
InChIKeyXVVQKMBQYXEICD-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.20
Rot. Bonds3

About 2-(5-nitroindol-1-yl)propanoic acid

2-(5-nitroindol-1-yl)propanoic acid (PubChem CID 60756249) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(5-nitroindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-nitroindol-1-yl)propanoic acid
PubChem CID60756249
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(5-nitroindol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H10N2O4/c1-7(11(14)15)12-5-4-8-6-9(13(16)17)2-3-10(8)12/h2-7H,1H3,(H,14,15)
InChIKeyXVVQKMBQYXEICD-UHFFFAOYSA-N
XLogP2.20
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-(5-nitroindol-1-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

Related Compounds

2-(6-nitroindol-1-yl)propanoic acid
CID 60765771
1-(5-nitroindol-1-yl)ethanol
CID 141070113
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
2-(3,6-dinitrocarbazol-9-yl)propanoic acid
CID 54237838
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
2-fluoro-2-(6-nitroindol-1-yl)acetic acid
CID 81297879
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone
CID 59103155
5-nitroindol-1-amine
CID 10583430
trimethyl-(5-nitroindol-1-yl)silane
CID 553560

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroindol-1-yl)propanoic acid?
The IUPAC name of 2-(5-nitroindol-1-yl)propanoic acid (CID 60756249) is 2-(5-nitroindol-1-yl)propanoic acid.
What is the SMILES notation for 2-(5-nitroindol-1-yl)propanoic acid?
The canonical SMILES for 2-(5-nitroindol-1-yl)propanoic acid is CC(C(=O)O)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitroindol-1-yl)propanoic acid?
The InChIKey is XVVQKMBQYXEICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7(11(14)15)12-5-4-8-6-9(13(16)17)2-3-10(8)12/h2-7H,1H3,(H,14,15).
What are the key properties of 2-(5-nitroindol-1-yl)propanoic acid?
2-(5-nitroindol-1-yl)propanoic acid has a molecular weight of 234.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroindol-1-yl)propanoic acid is sourced from PubChem (CID 60756249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).