Basic information
- CAS
17380-31-3- Standard SMILES
N#Cc1ccc2[nH]cc(Cc3ccccc3)c2c1- InChIKey
FYYLYGUSDSKOPK-UHFFFAOYSA-N- Molecular formula
- C16H12N2
- Average molar mass
- 232.28 g/mol
- Monoisotopic mass
- 232.10004839
Names & identifiers
- Preferred name
- Indole-5-carbonitrile, 3-benzyl-
- IUPAC
- 3-benzyl-1H-indole-5-carbonitrile
- English name
- 3-Benzyl-1H-indole-5-carbonitrile
- Molecular formula
- C16H12N2
- Molecular weight
- 232.28
Names & synonyms
17380-31-33-Benzyl-5-cyanoindoleINDOLE-5-CARBONITRILE, 3-BENZYL-3-Benzylindole-5-carbonitrileDTXSID00169666RefChem:349349DTXCID10921573-benzyl-1H-indole-5-carbonitrileSCHEMBL58998171H-Indole-5-carbonitrile, 3-(phenylmethyl)-
Database identifiers
- CAS
17380-31-3- PubChem CID
- 28510
- DTXSID
DTXSID00169666- Nikkaji
- J62.653H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Melting point
- 156 · 156.0-157.0 °C(Solv: hexane (110-54-3); dichloromethane (75-09-2))
- Boiling point
- 452.9 · 452.9±30.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 15.96 · 15.96±0.30(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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