Basic information
- Standard SMILES
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC- InChIKey
BMQWJFCUALXVCK-UHFFFAOYSA-N- Molecular formula
- C25H24ClN3O4
- Average molar mass
- 465.9 g/mol
Overview
a minor groove alkylating agent; structure in first source
Names & identifiers
- Preferred name
- 5-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3H-benz(e)indole
- IUPAC
- [5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
Names & synonyms
amino-seco-CBI-TMIRefChem:9132375-amino-1-(chloromethyl)-3-((5,6,7-trimethoxyindol-2-yl)carbonyl)-1,2-dihydro-3h-benz(e)indoleNSC691245[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanoneCHEMBL37705SCHEMBL5622947SCHEMBL31294373BMQWJFCUALXVCK-UHFFFAOYSA-NNSC-691245NCI60_0327751H-Benz[e]indol-5-amine,3-dihydro-3-[(5,6,7-trimethoxy- 1H-indol-2-yl)carbonyl]-
Show more names
1-(Chloromethyl)-3-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-2,3-dihydro-1H-benzo[e]indol-5-amine1-(Chloromethyl)-3-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-2,3-dihydro-1H-benzo[e]indol-5-ylamine1-(chloromethyl)-3-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2-dihydro-3H-benzo[e]indol-5-amine
Database identifiers
- PubChem CID
- 391700
- ChEMBL
CHEMBL37705- Nikkaji
- J1.078.915J
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 89.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 713
Related reactions
2 records
Compound notes
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