6-chloro-3-(3-methylbut-2-enyl)-1H-indole

C13H14ClN — CID 11074898

IUPAC6-chloro-3-(3-methylbut-2-enyl)-1H-indole
SMILESCC(C)=CCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN/c1-9(2)3-4-10-8-15-13-7-11(14)5-6-12(10)13/h3,5-8,15H,4H2,1-2H3
InChIKeyVDWBMYXHQXXVSO-UHFFFAOYSA-N
MW219.71 g/mol
LogP4.33
Rot. Bonds2

About 6-chloro-3-(3-methylbut-2-enyl)-1H-indole

6-chloro-3-(3-methylbut-2-enyl)-1H-indole (PubChem CID 11074898) has the molecular formula C13H14ClN and a molecular weight of 219.71 g/mol. Its IUPAC name is 6-chloro-3-(3-methylbut-2-enyl)-1H-indole.

Molecular Properties

Compound Name6-chloro-3-(3-methylbut-2-enyl)-1H-indole
PubChem CID11074898
Molecular FormulaC13H14ClN
Molecular Weight219.71 g/mol
Exact Mass219.08
IUPAC Name6-chloro-3-(3-methylbut-2-enyl)-1H-indole
SMILESCC(C)=CCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C13H14ClN/c1-9(2)3-4-10-8-15-13-7-11(14)5-6-12(10)13/h3,5-8,15H,4H2,1-2H3
InChIKeyVDWBMYXHQXXVSO-UHFFFAOYSA-N
XLogP4.33
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methylbut-2-enyl)-1H-indole?
The IUPAC name of 6-chloro-3-(3-methylbut-2-enyl)-1H-indole (CID 11074898) is 6-chloro-3-(3-methylbut-2-enyl)-1H-indole.
What is the SMILES notation for 6-chloro-3-(3-methylbut-2-enyl)-1H-indole?
The canonical SMILES for 6-chloro-3-(3-methylbut-2-enyl)-1H-indole is CC(C)=CCc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-(3-methylbut-2-enyl)-1H-indole?
The InChIKey is VDWBMYXHQXXVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN/c1-9(2)3-4-10-8-15-13-7-11(14)5-6-12(10)13/h3,5-8,15H,4H2,1-2H3.
What are the key properties of 6-chloro-3-(3-methylbut-2-enyl)-1H-indole?
6-chloro-3-(3-methylbut-2-enyl)-1H-indole has a molecular weight of 219.71 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylbut-2-enyl)-1H-indole is sourced from PubChem (CID 11074898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).