3-(3-chloropropyl)-1H-indole-6-carbonitrile

C12H11ClN2 — CID 57120485

IUPAC3-(3-chloropropyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCl)c[nH]c2c1
InChIInChI=1S/C12H11ClN2/c13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-4,6,8,15H,1-2,5H2
InChIKeyLEIRLSMSTNXYSF-UHFFFAOYSA-N
MW218.69 g/mol
LogP3.21
Rot. Bonds3

About 3-(3-chloropropyl)-1H-indole-6-carbonitrile

3-(3-chloropropyl)-1H-indole-6-carbonitrile (PubChem CID 57120485) has the molecular formula C12H11ClN2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(3-chloropropyl)-1H-indole-6-carbonitrile
PubChem CID57120485
Molecular FormulaC12H11ClN2
Molecular Weight218.69 g/mol
Exact Mass218.06
IUPAC Name3-(3-chloropropyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(CCCCl)c[nH]c2c1
InChIInChI=1S/C12H11ClN2/c13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-4,6,8,15H,1-2,5H2
InChIKeyLEIRLSMSTNXYSF-UHFFFAOYSA-N
XLogP3.21
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.69
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(3-chloropropyl)-1H-indole-6-carbonitrile (CID 57120485) is 3-(3-chloropropyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(3-chloropropyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(3-chloropropyl)-1H-indole-6-carbonitrile is N#Cc1ccc2c(CCCCl)c[nH]c2c1.
What is the InChIKey of 3-(3-chloropropyl)-1H-indole-6-carbonitrile?
The InChIKey is LEIRLSMSTNXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2/c13-5-1-2-10-8-15-12-6-9(7-14)3-4-11(10)12/h3-4,6,8,15H,1-2,5H2.
What are the key properties of 3-(3-chloropropyl)-1H-indole-6-carbonitrile?
3-(3-chloropropyl)-1H-indole-6-carbonitrile has a molecular weight of 218.69 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 57120485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).