4-chloro-2-(chloromethyl)-1H-indole;ethane

C11H13Cl2N — CID 145335969

IUPAC4-chloro-2-(chloromethyl)-1H-indole;ethane
SMILESCC.ClCc1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C9H7Cl2N.C2H6/c10-5-6-4-7-8(11)2-1-3-9(7)12-6;1-2/h1-4,12H,5H2;1-2H3
InChIKeyHZHDIQPTGUBYLL-UHFFFAOYSA-N
MW230.14 g/mol
LogP4.59
Rot. Bonds1

About 4-chloro-2-(chloromethyl)-1H-indole;ethane

4-chloro-2-(chloromethyl)-1H-indole;ethane (PubChem CID 145335969) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1H-indole;ethane.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1H-indole;ethane
PubChem CID145335969
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name4-chloro-2-(chloromethyl)-1H-indole;ethane
SMILESCC.ClCc1cc2c(Cl)cccc2[nH]1
InChIInChI=1S/C9H7Cl2N.C2H6/c10-5-6-4-7-8(11)2-1-3-9(7)12-6;1-2/h1-4,12H,5H2;1-2H3
InChIKeyHZHDIQPTGUBYLL-UHFFFAOYSA-N
XLogP4.59
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 4-chloro-2-(chloromethyl)-1H-indole;ethane?
The IUPAC name of 4-chloro-2-(chloromethyl)-1H-indole;ethane (CID 145335969) is 4-chloro-2-(chloromethyl)-1H-indole;ethane.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1H-indole;ethane?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1H-indole;ethane is CC.ClCc1cc2c(Cl)cccc2[nH]1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1H-indole;ethane?
The InChIKey is HZHDIQPTGUBYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N.C2H6/c10-5-6-4-7-8(11)2-1-3-9(7)12-6;1-2/h1-4,12H,5H2;1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1H-indole;ethane?
4-chloro-2-(chloromethyl)-1H-indole;ethane has a molecular weight of 230.14 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1H-indole;ethane is sourced from PubChem (CID 145335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).