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

C13H13N3O5 — CID 86183174

IUPAC2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7(17)15-10(13(18)19)5-8-6-14-9-3-2-4-11(12(8)9)16(20)21/h2-4,6,10,14H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyPPBXRRAOLBQTEB-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.21
Rot. Bonds5

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

2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 86183174) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID86183174
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C13H13N3O5/c1-7(17)15-10(13(18)19)5-8-6-14-9-3-2-4-11(12(8)9)16(20)21/h2-4,6,10,14H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyPPBXRRAOLBQTEB-UHFFFAOYSA-N
XLogP1.21
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid (CID 86183174) is 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid is CC(=O)NC(Cc1c[nH]c2cccc([N+](=O)[O-])c12)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is PPBXRRAOLBQTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7(17)15-10(13(18)19)5-8-6-14-9-3-2-4-11(12(8)9)16(20)21/h2-4,6,10,14H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid?
2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 86183174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).