2-(5-nitroindol-1-yl)propyl acetate

C13H14N2O4 — CID 174507560

IUPAC2-(5-nitroindol-1-yl)propyl acetate
SMILESCC(=O)OCC(C)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-9(8-19-10(2)16)14-6-5-11-7-12(15(17)18)3-4-13(11)14/h3-7,9H,8H2,1-2H3
InChIKeyMYYUKLGJIHDAQE-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.67
Rot. Bonds4

About 2-(5-nitroindol-1-yl)propyl acetate

2-(5-nitroindol-1-yl)propyl acetate (PubChem CID 174507560) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(5-nitroindol-1-yl)propyl acetate.

Molecular Properties

Compound Name2-(5-nitroindol-1-yl)propyl acetate
PubChem CID174507560
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(5-nitroindol-1-yl)propyl acetate
SMILESCC(=O)OCC(C)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c1-9(8-19-10(2)16)14-6-5-11-7-12(15(17)18)3-4-13(11)14/h3-7,9H,8H2,1-2H3
InChIKeyMYYUKLGJIHDAQE-UHFFFAOYSA-N
XLogP2.67
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
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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Related Compounds

1-(5-nitroindol-1-yl)ethanol
CID 141070113
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
ethyl 3-(5-nitroindol-1-yl)hexanoate
CID 67427314
5-nitroindol-1-amine
CID 10583430
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
2-(6-nitroindol-1-yl)propanoic acid
CID 60765771
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propyl acetate
CID 66649146

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroindol-1-yl)propyl acetate?
The IUPAC name of 2-(5-nitroindol-1-yl)propyl acetate (CID 174507560) is 2-(5-nitroindol-1-yl)propyl acetate.
What is the SMILES notation for 2-(5-nitroindol-1-yl)propyl acetate?
The canonical SMILES for 2-(5-nitroindol-1-yl)propyl acetate is CC(=O)OCC(C)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitroindol-1-yl)propyl acetate?
The InChIKey is MYYUKLGJIHDAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9(8-19-10(2)16)14-6-5-11-7-12(15(17)18)3-4-13(11)14/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(5-nitroindol-1-yl)propyl acetate?
2-(5-nitroindol-1-yl)propyl acetate has a molecular weight of 262.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroindol-1-yl)propyl acetate is sourced from PubChem (CID 174507560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).