2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile

C17H17BrN2O2 — CID 91126856

IUPAC2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(O)c(CCO)c3c2CCCC3)cc1Br
InChIInChI=1S/C17H17BrN2O2/c18-15-9-12(6-5-11(15)10-19)20-16-4-2-1-3-13(16)14(7-8-21)17(20)22/h5-6,9,21-22H,1-4,7-8H2
InChIKeyCRCOQFXXOSGWDM-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.23
Rot. Bonds3

About 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile

2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (PubChem CID 91126856) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
PubChem CID91126856
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(O)c(CCO)c3c2CCCC3)cc1Br
InChIInChI=1S/C17H17BrN2O2/c18-15-9-12(6-5-11(15)10-19)20-16-4-2-1-3-13(16)14(7-8-21)17(20)22/h5-6,9,21-22H,1-4,7-8H2
InChIKeyCRCOQFXXOSGWDM-UHFFFAOYSA-N
XLogP3.23
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (CID 91126856) is 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is N#Cc1ccc(-n2c(O)c(CCO)c3c2CCCC3)cc1Br.
What is the InChIKey of 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The InChIKey is CRCOQFXXOSGWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c18-15-9-12(6-5-11(15)10-19)20-16-4-2-1-3-13(16)14(7-8-21)17(20)22/h5-6,9,21-22H,1-4,7-8H2.
What are the key properties of 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile has a molecular weight of 361.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-hydroxy-3-(2-hydroxyethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is sourced from PubChem (CID 91126856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).