Basic information
- CAS
185994-08-5- Standard SMILES
Cc1c(-c2ccc(O)cc2)n(CCCCCCNCCOC(=O)NCCCc2ccc(N(CCCl)CCCl)cc2)c2ccc(O)cc12- InChIKey
YVOFRAFRSOZULZ-UHFFFAOYSA-N- Molecular formula
- C37H48Cl2N4O4
- Average molar mass
- 683.7 g/mol
- Monoisotopic mass
- 682.3052614
Names & identifiers
- Preferred name
- (3-(4-(Bis(2-chloroethyl)amino)phenyl)propyl)-carbamic acid 2-((6-(5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl)hexyl)amino)ethyl ester
- IUPAC
- 2-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexylamino]ethyl N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]carbamate
Names & synonyms
NSC695794185994-08-5(3-(4-(Bis(2-chloroethyl)amino)phenyl)propyl)-carbamic acid 2-((6-(5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl)hexyl)amino)ethyl esterCHEMBL2003519DTXSID30940026NSC-695794NCI60_0342492-({6-[5-Hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl]hexyl}amino)ethyl hydrogen (3-{4-[bis(2-chloroethyl)amino]phenyl}propyl)carbonimidate2-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-indol-1-yl]hexylamino]ethyl N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]carbamateCarbamic acid, [3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-, 2-[[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl]hexyl]amino]ethyl esterCarbamic acid, 2-[[6-[5-hydroxy-2-(4-hydroxyphenyl)- 3-methyl-1H-indol-1-yl]hexyl]amino]ethyl ester
Database identifiers
- CAS
185994-08-5- PubChem CID
- 393600
- DTXSID
DTXSID30940026- ChEMBL
CHEMBL2003519- Nikkaji
- J808.225A
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 21
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 852
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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