Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc3[nH]c(C(=O)N4CCN(S(C)(=O)=O)CC4)cc3c2)CC1- InChIKey
PDJWFGJUFSIUFJ-UHFFFAOYSA-N- Molecular formula
- C25H35N5O6S
- Average molar mass
- 533.6 g/mol
- Monoisotopic mass
- 533.23080503
Names & identifiers
- Preferred name
- 4-[2-(4-methanesulfonyl-piperazine-1-carbonyl)-1H-indole-5-carbonyl]-[1,4]diazepane-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[2-(4-methylsulfonylpiperazine-1-carbonyl)-1H-indole-5-carbonyl]-1,4-diazepane-1-carboxylate
Names & synonyms
SCHEMBL3170208PDJWFGJUFSIUFJ-UHFFFAOYSA-N4-[2-(4-methanesulfonyl-piperazine-1-carbonyl)-1H-indole-5-carbonyl]-[1,4]diazepane-1-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 68536747
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 969
Related reactions
4 records
Compound notes
Loading…