2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile

C16H16N2O — CID 62301216

IUPAC2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2ccc3c2CCCC3O)cc1
InChIInChI=1S/C16H16N2O/c17-10-8-12-4-6-13(7-5-12)18-11-9-14-15(18)2-1-3-16(14)19/h4-7,9,11,16,19H,1-3,8H2
InChIKeyJNAXTNHNTFURFE-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.91
Rot. Bonds2

About 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile

2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile (PubChem CID 62301216) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile
PubChem CID62301216
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2ccc3c2CCCC3O)cc1
InChIInChI=1S/C16H16N2O/c17-10-8-12-4-6-13(7-5-12)18-11-9-14-15(18)2-1-3-16(14)19/h4-7,9,11,16,19H,1-3,8H2
InChIKeyJNAXTNHNTFURFE-UHFFFAOYSA-N
XLogP2.91
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile (CID 62301216) is 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2ccc3c2CCCC3O)cc1.
What is the InChIKey of 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile?
The InChIKey is JNAXTNHNTFURFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-10-8-12-4-6-13(7-5-12)18-11-9-14-15(18)2-1-3-16(14)19/h4-7,9,11,16,19H,1-3,8H2.
What are the key properties of 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile?
2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-4,5,6,7-tetrahydroindol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 62301216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).