Basic information
- Standard SMILES
O=C(O)CNC(=O)c1ccc2cc(C(=O)N3CC(CCl)c4ccc([N+](=O)[O-])cc43)[nH]c2c1- InChIKey
JBMCYARHKHSASM-UHFFFAOYSA-N- Molecular formula
- C21H17ClN4O6
- Average molar mass
- 456.8 g/mol
Names & identifiers
- Preferred name
- N-(carboxymethyl)-2-[[3-(chloromethyl)-6-nitroindolin-1-yl]carbonyl]indole-6-carboxamide
- IUPAC
- 2-[[2-[3-(chloromethyl)-6-nitro-2,3-dihydroindole-1-carbonyl]-1H-indole-6-carbonyl]amino]acetic acid
Names & synonyms
NSC688301SCHEMBL8479237CHEMBL1999941JBMCYARHKHSASM-UHFFFAOYSA-NNSC-688301NCI60_031875N-(carboxymethyl)-2-[[3-(chloromethyl)-6-nitroindolin-1-yl]carbonyl]indole-6-carboxamide
Database identifiers
- PubChem CID
- 390670
- ChEMBL
CHEMBL1999941
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 776
Related reactions
2 records
Compound notes
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