Diethyl 2-acetamido-2-((6-nitro-1H-indol-3-yl)methyl)malonate

HCID 249442

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Basic information

CAS: 7355-90-0
Standard SMILES: CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)(NC(C)=O)C(=O)OCC
InChIKey: OIFCLUUZPMYLIF-UHFFFAOYSA-N
Molecular formula: C18H21N3O7
Average molar mass: 391.4 g/mol
Monoisotopic mass: 391.13795002

Names & identifiers

Preferred name: Diethyl 2-acetamido-2-((6-nitro-1H-indol-3-yl)methyl)malonate
IUPAC: diethyl 2-acetamido-2-[(6-nitro-1H-indol-3-yl)methyl]propanedioate

Names & synonyms

7355-90-0MLS002693615Diethyl 2-acetamido-2-((6-nitro-1H-indol-3-yl)methyl)malonateHMS3085P16NSC67774NCIOpen2_008536DTXSID00290282NSC-67774SMR001559562Diethyl acetamido[(6-nitro-1H-indol-3-yl)methyl]propanedioate

Database identifiers

CAS: 7355-90-0
PubChem CID: 249442
DTXSID: DTXSID00290282

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 143 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 28
Formal charge: 0
Complexity: 601

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