3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile

C16H13ClN2 — CID 13324713

IUPAC3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H13ClN2/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18/h1-5,8-9H,6-7,11H2
InChIKeyFYQRPHFWZZNNLQ-UHFFFAOYSA-N
MW268.75 g/mol
LogP3.77
Rot. Bonds2

About 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile

3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile (PubChem CID 13324713) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile
PubChem CID13324713
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H13ClN2/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18/h1-5,8-9H,6-7,11H2
InChIKeyFYQRPHFWZZNNLQ-UHFFFAOYSA-N
XLogP3.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile (CID 13324713) is 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCc3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile?
The InChIKey is FYQRPHFWZZNNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c17-15-4-5-16-14(9-15)6-7-19(16)11-13-3-1-2-12(8-13)10-18/h1-5,8-9H,6-7,11H2.
What are the key properties of 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile?
3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile has a molecular weight of 268.75 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 13324713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).