3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid

C11H11N3O4 — CID 70119892

IUPAC3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1[nH]c2cccc([N+](=O)[O-])c2c1CCC(=O)O
InChIInChI=1S/C11H11N3O4/c12-11-6(4-5-9(15)16)10-7(13-11)2-1-3-8(10)14(17)18/h1-3,13H,4-5,12H2,(H,15,16)
InChIKeyGGYJPEQIUWTIGY-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.68
Rot. Bonds4

About 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid

3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 70119892) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID70119892
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1[nH]c2cccc([N+](=O)[O-])c2c1CCC(=O)O
InChIInChI=1S/C11H11N3O4/c12-11-6(4-5-9(15)16)10-7(13-11)2-1-3-8(10)14(17)18/h1-3,13H,4-5,12H2,(H,15,16)
InChIKeyGGYJPEQIUWTIGY-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
N,N-dimethyl-1-(2-methyl-4-nitro-1H-indol-3-yl)methanamine
CID 68689213
3-(5-amino-4-nitro-1H-indol-3-yl)propanoic acid
CID 142339154
2-(4-nitro-2-propan-2-yl-1H-indol-3-yl)acetonitrile
CID 57426221
3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 126584270
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
CID 167448645
3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid
CID 118725804
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
2-nitroaniline;propanoic acid
CID 175475481

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid (CID 70119892) is 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid is Nc1[nH]c2cccc([N+](=O)[O-])c2c1CCC(=O)O.
What is the InChIKey of 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is GGYJPEQIUWTIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-11-6(4-5-9(15)16)10-7(13-11)2-1-3-8(10)14(17)18/h1-3,13H,4-5,12H2,(H,15,16).
What are the key properties of 3-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid?
3-(2-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-(2-amino-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70119892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).