4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

C17H14N2O — CID 102912614

IUPAC4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(CO)ccc32)cc1
InChIInChI=1S/C17H14N2O/c18-10-13-1-3-14(4-2-13)11-19-8-7-16-9-15(12-20)5-6-17(16)19/h1-9,20H,11-12H2
InChIKeyAIYANACSLIQECV-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.05
Rot. Bonds3

About 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile

4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (PubChem CID 102912614) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
PubChem CID102912614
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(CO)ccc32)cc1
InChIInChI=1S/C17H14N2O/c18-10-13-1-3-14(4-2-13)11-19-8-7-16-9-15(12-20)5-6-17(16)19/h1-9,20H,11-12H2
InChIKeyAIYANACSLIQECV-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

[1-[(4-ethylphenyl)methyl]indol-5-yl]methanol
CID 102912425
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102913186
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
CID 102915523
[1-[(2,4-dichlorophenyl)methyl]indol-5-yl]methanol
CID 102912858
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
[1-[(5-methyl-3-pyridinyl)methyl]indol-5-yl]methanol
CID 102912773
1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
CID 107920109
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
1-(naphthalen-2-ylmethyl)indole-6-carbonitrile
CID 91690044
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864
4-[[6-(hydroxymethyl)indol-1-yl]methyl]phenol
CID 102913078

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile (CID 102912614) is 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2ccc3cc(CO)ccc32)cc1.
What is the InChIKey of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
The InChIKey is AIYANACSLIQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-10-13-1-3-14(4-2-13)11-19-8-7-16-9-15(12-20)5-6-17(16)19/h1-9,20H,11-12H2.
What are the key properties of 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile?
4-[[5-(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 4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102912614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).