Basic information
- CAS
731-76-0- Standard SMILES
O=C(O)c1cc2cccc(N(CCCl)CCCl)c2[nH]1- InChIKey
NXEJUQMSIFIXKW-UHFFFAOYSA-N- Molecular formula
- C13H14Cl2N2O2
- Average molar mass
- 301.16 g/mol
- Monoisotopic mass
- 300.0432331
Names & identifiers
- Preferred name
- Indole-2-carboxylic acid, 7-(bis(2-chloroethyl)amino)-
- IUPAC
- 7-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
- English name
- 7-[Bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
- Molecular weight
- 0
Names & synonyms
AT-267731-76-0BRN 0420083INDOLE-2-CARBOXYLIC ACID, 7-(BIS(2-CHLOROETHYL)AMINO)-7-(Bis(2-chloroethyl)amino)-indole-2-carboxylic acidDTXSID40223372RefChem:349303DTXCID401458637-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acidSCHEMBL30598996
Database identifiers
- CAS
731-76-0- PubChem CID
- 12899
- DTXSID
DTXSID40223372- Nikkaji
- J53.644J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 311
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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