5-bromo-3-(chloromethyl)-1H-indole

C9H7BrClN — CID 66854082

IUPAC5-bromo-3-(chloromethyl)-1H-indole
SMILESClCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H7BrClN/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H,4H2
InChIKeyJQGKAMSPMPRBJO-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.67
Rot. Bonds1

About 5-bromo-3-(chloromethyl)-1H-indole

5-bromo-3-(chloromethyl)-1H-indole (PubChem CID 66854082) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-1H-indole
PubChem CID66854082
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name5-bromo-3-(chloromethyl)-1H-indole
SMILESClCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H7BrClN/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H,4H2
InChIKeyJQGKAMSPMPRBJO-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

6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
2-(5-bromo-1H-indol-3-yl)acetaldehyde
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2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
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5-bromo-3-(cyclobutylmethyl)-1H-indole
CID 106985526
2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
CID 53493869
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
CID 121221172
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
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(1R)-1-(5-bromo-1H-indol-3-yl)propan-1-amine
CID 79015819
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(chloromethyl)-1H-indole?
The IUPAC name of 5-bromo-3-(chloromethyl)-1H-indole (CID 66854082) is 5-bromo-3-(chloromethyl)-1H-indole.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-1H-indole?
The canonical SMILES for 5-bromo-3-(chloromethyl)-1H-indole is ClCc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(chloromethyl)-1H-indole?
The InChIKey is JQGKAMSPMPRBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H,4H2.
What are the key properties of 5-bromo-3-(chloromethyl)-1H-indole?
5-bromo-3-(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 5-bromo-3-(chloromethyl)-1H-indole is sourced from PubChem (CID 66854082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).