3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole

C13H15Cl2N — CID 174864641

IUPAC3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole
SMILESCC(C)Cn1cc(Cl)c2cc(CCl)ccc21
InChIInChI=1S/C13H15Cl2N/c1-9(2)7-16-8-12(15)11-5-10(6-14)3-4-13(11)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDEBPKAUGVAPTQM-UHFFFAOYSA-N
MW256.18 g/mol
LogP4.69
Rot. Bonds3

About 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole

3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole (PubChem CID 174864641) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole
PubChem CID174864641
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole
SMILESCC(C)Cn1cc(Cl)c2cc(CCl)ccc21
InChIInChI=1S/C13H15Cl2N/c1-9(2)7-16-8-12(15)11-5-10(6-14)3-4-13(11)16/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDEBPKAUGVAPTQM-UHFFFAOYSA-N
XLogP4.69
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
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-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole?
The IUPAC name of 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole (CID 174864641) is 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole?
The canonical SMILES for 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole is CC(C)Cn1cc(Cl)c2cc(CCl)ccc21.
What is the InChIKey of 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole?
The InChIKey is DEBPKAUGVAPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-9(2)7-16-8-12(15)11-5-10(6-14)3-4-13(11)16/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole?
3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole has a molecular weight of 256.18 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(chloromethyl)-1-(2-methylpropyl)indole is sourced from PubChem (CID 174864641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).