5-bromo-1-methylindole-3-carbaldehyde

C10H8BrNO — CID 778451

IUPAC5-bromo-1-methylindole-3-carbaldehyde
SMILESCn1cc(C=O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3
InChIKeyNZJJLQUTQOICBN-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.75
Rot. Bonds1

About 5-bromo-1-methylindole-3-carbaldehyde

5-bromo-1-methylindole-3-carbaldehyde (PubChem CID 778451) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 5-bromo-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-methylindole-3-carbaldehyde
PubChem CID778451
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name5-bromo-1-methylindole-3-carbaldehyde
SMILESCn1cc(C=O)c2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3
InChIKeyNZJJLQUTQOICBN-UHFFFAOYSA-N
XLogP2.75
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-1-methylindole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylindole-3-carbaldehyde?
The IUPAC name of 5-bromo-1-methylindole-3-carbaldehyde (CID 778451) is 5-bromo-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-methylindole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-methylindole-3-carbaldehyde is Cn1cc(C=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindole-3-carbaldehyde?
The InChIKey is NZJJLQUTQOICBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3.
What are the key properties of 5-bromo-1-methylindole-3-carbaldehyde?
5-bromo-1-methylindole-3-carbaldehyde has a molecular weight of 238.08 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 778451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).