3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid

C11H11N3O4 — CID 142339154

IUPAC3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c12-7-2-3-8-10(11(7)14(17)18)6(5-13-8)1-4-9(15)16/h2-3,5,13H,1,4,12H2,(H,15,16)
InChIKeyYDDYOFNSILNATD-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.68
Rot. Bonds4

About 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid

3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 142339154) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID142339154
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c12-7-2-3-8-10(11(7)14(17)18)6(5-13-8)1-4-9(15)16/h2-3,5,13H,1,4,12H2,(H,15,16)
InChIKeyYDDYOFNSILNATD-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
3-(3-amino-5-fluoro-2-nitrophenyl)propanoic acid
CID 142948564
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
3-(4-bromo-7-nitro-1H-indol-3-yl)propanoic acid
CID 126583713
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 70119892
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
2-(5-methyl-4-nitro-1H-indol-3-yl)acetonitrile
CID 143201146
18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
CID 150939614

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid (CID 142339154) is 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid is Nc1ccc2[nH]cc(CCC(=O)O)c2c1[N+](=O)[O-].
What is the InChIKey of 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is YDDYOFNSILNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-7-2-3-8-10(11(7)14(17)18)6(5-13-8)1-4-9(15)16/h2-3,5,13H,1,4,12H2,(H,15,16).
What are the key properties of 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid?
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 142339154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).