1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile

C18H16N2O — CID 86612754

IUPAC1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(CCO)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O/c19-12-15-13-20(18-9-5-4-8-16(15)18)17(10-11-21)14-6-2-1-3-7-14/h1-9,13,17,21H,10-11H2
InChIKeyUSQZODOLZBPJDR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.48
Rot. Bonds4

About 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile

1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile (PubChem CID 86612754) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
PubChem CID86612754
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
SMILESN#Cc1cn(C(CCO)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O/c19-12-15-13-20(18-9-5-4-8-16(15)18)17(10-11-21)14-6-2-1-3-7-14/h1-9,13,17,21H,10-11H2
InChIKeyUSQZODOLZBPJDR-UHFFFAOYSA-N
XLogP3.48
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-oxo-3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]indole-3-carbonitrile
CID 177472474
ethyl (2R)-2-(3-cyanoindol-1-yl)propanoate
CID 134861121
1-[1-(3-fluorophenyl)-2,3-dihydroxypropyl]indole-4-carbonitrile
CID 68907607
1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
CID 121015352
2-(1-cyano-4-hydroxy-2-phenylbutyl)benzonitrile
CID 90479965
[1-(4-hydroxybutan-2-yl)indol-3-yl]-phenylmethanone
CID 70526670
6-(3-cyanoindol-1-yl)hexanoic acid
CID 71567711
7-fluoro-5-(3-hydroxy-1-phenylpropyl)-1H-indole-3-carbonitrile
CID 67356444
N-benzyl-2-(3-cyanoindol-1-yl)acetamide
CID 668666
1-(4-propan-2-ylbenzoyl)indole-3-carbonitrile
CID 91689416
2-(3-cyanoindol-1-yl)-N-(3-methylbutyl)acetamide
CID 46858714
1-cyclopropylindole-3-carbonitrile
CID 118990005

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile?
The IUPAC name of 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile (CID 86612754) is 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile is N#Cc1cn(C(CCO)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile?
The InChIKey is USQZODOLZBPJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-15-13-20(18-9-5-4-8-16(15)18)17(10-11-21)14-6-2-1-3-7-14/h1-9,13,17,21H,10-11H2.
What are the key properties of 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile?
1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile is sourced from PubChem (CID 86612754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).