1H-Indole, 3-((4,5-dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-, mononitrate

HCID 42101

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Basic information

CAS: 57000-32-5
Standard SMILES: COc1ccc2[nH]cc(CC3=NCC[NH2+]3)c2c1.O=[N+]([O-])[O-]
InChIKey: HKTWCBXIDJDYAU-UHFFFAOYSA-O
Molecular formula: C13H16N4O4
Average molar mass: 292.29 g/mol
Monoisotopic mass: 292.117155

Names & identifiers

Preferred name: 1H-Indole, 3-((4,5-dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-, mononitrate
IUPAC: 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methoxy-1H-indole nitrate

Names & synonyms

3-(Imidazoline-2'-methyl)-5-methoxyindole nitrate3-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-5-methoxy-1H-indole mononitrate1H-INDOLE, 3-((4,5-DIHYDRO-1H-IMIDAZOL-2-YL)METHYL)-5-METHOXY-, MONONITRATE57000-32-5RefChem:238760

Database identifiers

CAS: 57000-32-5
PubChem CID: 42101

Properties

Computed structural properties

Topological polar surface area: 117 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 324

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