1-(Indolyl-2-carbonyl)-4-(3-nitro-2-pyridyl)piperazine

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Basic information

CAS: 136816-99-4
Standard SMILES: O=C(c1cc2ccccc2[nH]1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: YXYKBRQEMISPHS-UHFFFAOYSA-N
Molecular formula: C18H17N5O3
Average molar mass: 351.4 g/mol
Monoisotopic mass: 351.13313942

Names & identifiers

Preferred name: 1-(Indolyl-2-carbonyl)-4-(3-nitro-2-pyridyl)piperazine
IUPAC: 1H-indol-2-yl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]methanone

Names & synonyms

1-(Indolyl-2-carbonyl)-4-(3-nitro-2-pyridyl)piperazine136816-99-4Piperazine, 1-(1H-indol-2-ylcarbonyl)-4-(3-nitro-2-pyridinyl)-DTXSID20159948RefChem:226735DTXCID1082439CHEMBL7164AKOS0088231781H-indol-2-yl-[4-(3-nitro-2-pyridyl)piperazin-1-yl]methanone(1H-Indol-2-yl)[4-(3-nitropyridin-2-yl)piperazin-1-yl]methanone

Database identifiers

CAS: 136816-99-4
PubChem CID: 453393
DTXSID: DTXSID20159948
ChEMBL: CHEMBL7164
Nikkaji: J587.884E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 531

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Compound notes

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