CAS 914927-40-5 3-(4-Hydroxybutyl)-1H-indole-5-carbonitrile (HCID 12150985)

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Basic information

CAS: 914927-40-5
Standard SMILES: N#Cc1ccc2[nH]cc(CCCCO)c2c1
InChIKey: BZXNEONCFZGWDS-UHFFFAOYSA-N
Molecular formula: C13H14N2O
Average molar mass: 214.26 g/mol
Monoisotopic mass: 214.11061307

Names & identifiers

Preferred name: 3-(4-Hydroxybutyl)-1H-indole-5-carbonitrile
IUPAC: 3-(4-hydroxybutyl)-1H-indole-5-carbonitrile
English name: 1H-Indole-5-carbonitrile, 3-(4-hydroxybutyl)-
Molecular formula: C13H14N2O
Molecular weight: 214.26

Names & synonyms

3-(4-Hydroxybutyl)-1H-indole-5-carbonitrile914927-40-51H-Indole-5-carbonitrile, 3-(4-hydroxybutyl)-MU9L8985SW3-(4-Hydroxybutyl)-5-cyanoindoleVilazodone Impurity 20MFCD22573300UNII-MU9L8985SWSCHEMBL3103671SCHEMBL29441818DTXSID00478629BZXNEONCFZGWDS-UHFFFAOYSA-N

Show more names

CBI ALCOHOL IMPURITYVilazodone Impurity 73-(4-hydroxybutyl)-1H-indole-5-carbonitr1H-Indole-5-carbonitrile, 3-(4-hydroxybuty

CS-M1847PLB92740AKOS022173033CS-14087DA-01060

Database identifiers

CAS: 914927-40-5
PubChem CID: 12150985
DTXSID: DTXSID00478629
UNII: MU9L8985SW

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 59.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 270

Physicochemical properties

Melting point: 75 · 75 - 78°C
Boiling point: 467 ℃ · 467℃
Density: 1.21 · 1.21
Flash point: 236 ℃ · 236℃
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
FDA UNII: 9 L8985SW · MU9L8985SW

Chemistry & industry

Applications · 1 item

Uses3-(4-Hydroxybutyl)-1H-Indole-5-carbonitrile is an impurity of Vilazodone (V265000), a combined serotonin specific reuptake inhibitor (SSRI) and 5-HT1A receptor partial agonist currently under clinical evaluation for the treatment of major depression.