2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid

C15H17N3O4 — CID 122473844

IUPAC2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
SMILESCn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(C3CC3)cc21
InChIInChI=1S/C15H17N3O4/c1-17-7-10(4-11(16)15(19)20)14-12(17)5-9(8-2-3-8)6-13(14)18(21)22/h5-8,11H,2-4,16H2,1H3,(H,19,20)
InChIKeyBEYFNEAYRLFELD-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.92
Rot. Bonds5

About 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473844) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473844
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
SMILESCn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(C3CC3)cc21
InChIInChI=1S/C15H17N3O4/c1-17-7-10(4-11(16)15(19)20)14-12(17)5-9(8-2-3-8)6-13(14)18(21)22/h5-8,11H,2-4,16H2,1H3,(H,19,20)
InChIKeyBEYFNEAYRLFELD-UHFFFAOYSA-N
XLogP1.92
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid (CID 122473844) is 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid is Cn1cc(CC(N)C(=O)O)c2c([N+](=O)[O-])cc(C3CC3)cc21.
What is the InChIKey of 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is BEYFNEAYRLFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-17-7-10(4-11(16)15(19)20)14-12(17)5-9(8-2-3-8)6-13(14)18(21)22/h5-8,11H,2-4,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).