3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

C17H14N2O — CID 102913186

IUPAC3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3ccc(CO)cc32)c1
InChIInChI=1S/C17H14N2O/c18-10-13-2-1-3-14(8-13)11-19-7-6-16-5-4-15(12-20)9-17(16)19/h1-9,20H,11-12H2
InChIKeyJKCDNCNVUMJIRE-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.05
Rot. Bonds3

About 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (PubChem CID 102913186) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
PubChem CID102913186
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3ccc(CO)cc32)c1
InChIInChI=1S/C17H14N2O/c18-10-13-2-1-3-14(8-13)11-19-7-6-16-5-4-15(12-20)9-17(16)19/h1-9,20H,11-12H2
InChIKeyJKCDNCNVUMJIRE-UHFFFAOYSA-N
XLogP3.05
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598
1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
1-(naphthalen-2-ylmethyl)indole-6-carbonitrile
CID 91690044
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102912614
4-[[6-(hydroxymethyl)indol-1-yl]methyl]phenol
CID 102913078
[1-[(4-methylphenyl)methyl]indol-6-yl]methanol
CID 28886893
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985
1-[(3-cyanophenyl)methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-carboxamide
CID 44549519
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
[1-(3-phenylpropyl)indol-6-yl]methanol
CID 102913034
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (CID 102913186) is 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccc3ccc(CO)cc32)c1.
What is the InChIKey of 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is JKCDNCNVUMJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-10-13-2-1-3-14(8-13)11-19-7-6-16-5-4-15(12-20)9-17(16)19/h1-9,20H,11-12H2.
What are the key properties of 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102913186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).