4-bromo-2-(chloromethyl)-1H-indole

C9H7BrClN — CID 133054456

IUPAC4-bromo-2-(chloromethyl)-1H-indole
SMILESClCc1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C9H7BrClN/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,12H,5H2
InChIKeyXZPMJQYGHIQGFY-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.67
Rot. Bonds1

About 4-bromo-2-(chloromethyl)-1H-indole

4-bromo-2-(chloromethyl)-1H-indole (PubChem CID 133054456) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 4-bromo-2-(chloromethyl)-1H-indole.

Molecular Properties

Compound Name4-bromo-2-(chloromethyl)-1H-indole
PubChem CID133054456
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name4-bromo-2-(chloromethyl)-1H-indole
SMILESClCc1cc2c(Br)cccc2[nH]1
InChIInChI=1S/C9H7BrClN/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,12H,5H2
InChIKeyXZPMJQYGHIQGFY-UHFFFAOYSA-N
XLogP3.67
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(bromomethyl)-1H-indole
CID 133062048
4-chloro-2-(chloromethyl)-1H-indole;ethane
CID 145335969
4-bromo-2-chloro-1H-indole
CID 19700309
4-bromo-2-phenyl-1H-indole
CID 15151163
4-bromo-2-(2-chlorophenyl)-1H-indole
CID 59689098
3-[(4-bromo-1H-indol-2-yl)methylamino]-5-hydroxybenzoic acid
CID 166376539
4-(chloromethyl)-2-phenyl-1H-indole
CID 151772767
2-[N-[(4-bromo-1H-indol-2-yl)methyl]-3-propan-2-ylanilino]ethanol
CID 166329406
1-(4-bromo-1H-indol-2-yl)cyclopentan-1-amine
CID 82378614
4-bromo-N,N-dimethyl-1H-indole-2-carboxamide
CID 66897930
2-[6-[(4-bromo-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octan-7-yl]acetic acid
CID 167872537
(4-bromo-1H-indol-2-yl) ethyl carbonate
CID 129158532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(chloromethyl)-1H-indole?
The IUPAC name of 4-bromo-2-(chloromethyl)-1H-indole (CID 133054456) is 4-bromo-2-(chloromethyl)-1H-indole.
What is the SMILES notation for 4-bromo-2-(chloromethyl)-1H-indole?
The canonical SMILES for 4-bromo-2-(chloromethyl)-1H-indole is ClCc1cc2c(Br)cccc2[nH]1.
What is the InChIKey of 4-bromo-2-(chloromethyl)-1H-indole?
The InChIKey is XZPMJQYGHIQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,12H,5H2.
What are the key properties of 4-bromo-2-(chloromethyl)-1H-indole?
4-bromo-2-(chloromethyl)-1H-indole has a molecular weight of 244.52 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(chloromethyl)-1H-indole is sourced from PubChem (CID 133054456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).