Basic information
- CAS
733-01-7- Standard SMILES
O=C(O)c1cc2cc(N(CCCl)CCCl)ccc2[nH]1- InChIKey
OYPDCLOVHXBMAY-UHFFFAOYSA-N- Molecular formula
- C13H14Cl2N2O2
- Average molar mass
- 301.16 g/mol
- Monoisotopic mass
- 300.0432331
Names & identifiers
- Preferred name
- Indole-2-carboxylic acid, 5-(bis(2-chloroethyl)amino)-
- IUPAC
- 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
Names & synonyms
AT 346INDOLE-2-CARBOXYLIC ACID, 5-(BIS(2-CHLOROETHYL)AMINO)-BRN 0419461733-01-75-(Bis(2-chloroethyl)amino)-indole-2-carboxylic acidDTXSID30223528RefChem:349302DTXCID601460195-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acidCHEMBL475123SCHEMBL6177794DB-413442
Database identifiers
- CAS
733-01-7- PubChem CID
- 12904
- DTXSID
DTXSID30223528- ChEMBL
CHEMBL475123
Properties
Computed structural properties
- XLogP
- 3.6
- 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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