1-bromo-6-chloroindole-3-carbaldehyde

C9H5BrClNO — CID 90421604

IUPAC1-bromo-6-chloroindole-3-carbaldehyde
SMILESO=Cc1cn(Br)c2cc(Cl)ccc12
InChIInChI=1S/C9H5BrClNO/c10-12-4-6(5-13)8-2-1-7(11)3-9(8)12/h1-5H
InChIKeySDTSWDVUACKDGQ-UHFFFAOYSA-N
MW258.50 g/mol
LogP3.27
Rot. Bonds1

About 1-bromo-6-chloroindole-3-carbaldehyde

1-bromo-6-chloroindole-3-carbaldehyde (PubChem CID 90421604) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 1-bromo-6-chloroindole-3-carbaldehyde.

Molecular Properties

Compound Name1-bromo-6-chloroindole-3-carbaldehyde
PubChem CID90421604
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name1-bromo-6-chloroindole-3-carbaldehyde
SMILESO=Cc1cn(Br)c2cc(Cl)ccc12
InChIInChI=1S/C9H5BrClNO/c10-12-4-6(5-13)8-2-1-7(11)3-9(8)12/h1-5H
InChIKeySDTSWDVUACKDGQ-UHFFFAOYSA-N
XLogP3.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-propan-2-ylindole-3-carbaldehyde
CID 117122246
5-chloro-1-hydroxyindole-3-carbaldehyde
CID 130026218
6-chloro-1-(3-methoxypropyl)indole-3-carbaldehyde
CID 59494814
6-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carbaldehyde
CID 82885893
6-chloro-1-[(3-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 102856701
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
6-chloro-1-[(5-methyloxolan-2-yl)methyl]indole-3-carbaldehyde
CID 103136229
5-chloro-1-(2-hydroxyethyl)indole-3-carbaldehyde
CID 83499030
1-[(4-chloro-2-fluorophenyl)methyl]indole-3-carbaldehyde
CID 114851412
6-chloro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde;6-chloro-1H-indole
CID 159077823
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
2-(2,5-dichlorophenyl)benzaldehyde
CID 58037863

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-chloroindole-3-carbaldehyde?
The IUPAC name of 1-bromo-6-chloroindole-3-carbaldehyde (CID 90421604) is 1-bromo-6-chloroindole-3-carbaldehyde.
What is the SMILES notation for 1-bromo-6-chloroindole-3-carbaldehyde?
The canonical SMILES for 1-bromo-6-chloroindole-3-carbaldehyde is O=Cc1cn(Br)c2cc(Cl)ccc12.
What is the InChIKey of 1-bromo-6-chloroindole-3-carbaldehyde?
The InChIKey is SDTSWDVUACKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-12-4-6(5-13)8-2-1-7(11)3-9(8)12/h1-5H.
What are the key properties of 1-bromo-6-chloroindole-3-carbaldehyde?
1-bromo-6-chloroindole-3-carbaldehyde has a molecular weight of 258.50 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-chloroindole-3-carbaldehyde is sourced from PubChem (CID 90421604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).