3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate

C15H17N3O6 — CID 15589917

IUPAC3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate
SMILESO=C(NCCCO[N+](=O)[O-])c1cc2cc(OCC3CO3)ccc2[nH]1
InChIInChI=1S/C15H17N3O6/c19-15(16-4-1-5-24-18(20)21)14-7-10-6-11(2-3-13(10)17-14)22-8-12-9-23-12/h2-3,6-7,12,17H,1,4-5,8-9H2,(H,16,19)
InChIKeyNFRKOLONQNKUOV-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.27
Rot. Bonds9

About 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate

3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate (PubChem CID 15589917) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate.

Molecular Properties

Compound Name3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate
PubChem CID15589917
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate
SMILESO=C(NCCCO[N+](=O)[O-])c1cc2cc(OCC3CO3)ccc2[nH]1
InChIInChI=1S/C15H17N3O6/c19-15(16-4-1-5-24-18(20)21)14-7-10-6-11(2-3-13(10)17-14)22-8-12-9-23-12/h2-3,6-7,12,17H,1,4-5,8-9H2,(H,16,19)
InChIKeyNFRKOLONQNKUOV-UHFFFAOYSA-N
XLogP1.27
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate?
The IUPAC name of 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate (CID 15589917) is 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate.
What is the SMILES notation for 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate?
The canonical SMILES for 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate is O=C(NCCCO[N+](=O)[O-])c1cc2cc(OCC3CO3)ccc2[nH]1.
What is the InChIKey of 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate?
The InChIKey is NFRKOLONQNKUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c19-15(16-4-1-5-24-18(20)21)14-7-10-6-11(2-3-13(10)17-14)22-8-12-9-23-12/h2-3,6-7,12,17H,1,4-5,8-9H2,(H,16,19).
What are the key properties of 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate?
3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate has a molecular weight of 335.32 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(oxiran-2-ylmethoxy)-1H-indole-2-carbonyl]amino]propyl nitrate is sourced from PubChem (CID 15589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).