4-acetyl-5-bromo-1H-indole-3-carbaldehyde

C11H8BrNO2 — CID 23402171

IUPAC4-acetyl-5-bromo-1H-indole-3-carbaldehyde
SMILESCC(=O)c1c(Br)ccc2[nH]cc(C=O)c12
InChIInChI=1S/C11H8BrNO2/c1-6(15)10-8(12)2-3-9-11(10)7(5-14)4-13-9/h2-5,13H,1H3
InChIKeyOPGGKARFHINSGN-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.95
Rot. Bonds2

About 4-acetyl-5-bromo-1H-indole-3-carbaldehyde

4-acetyl-5-bromo-1H-indole-3-carbaldehyde (PubChem CID 23402171) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 4-acetyl-5-bromo-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-acetyl-5-bromo-1H-indole-3-carbaldehyde
PubChem CID23402171
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name4-acetyl-5-bromo-1H-indole-3-carbaldehyde
SMILESCC(=O)c1c(Br)ccc2[nH]cc(C=O)c12
InChIInChI=1S/C11H8BrNO2/c1-6(15)10-8(12)2-3-9-11(10)7(5-14)4-13-9/h2-5,13H,1H3
InChIKeyOPGGKARFHINSGN-UHFFFAOYSA-N
XLogP2.95
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-bromo-1H-indole-3-carbaldehyde?
The IUPAC name of 4-acetyl-5-bromo-1H-indole-3-carbaldehyde (CID 23402171) is 4-acetyl-5-bromo-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-acetyl-5-bromo-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-acetyl-5-bromo-1H-indole-3-carbaldehyde is CC(=O)c1c(Br)ccc2[nH]cc(C=O)c12.
What is the InChIKey of 4-acetyl-5-bromo-1H-indole-3-carbaldehyde?
The InChIKey is OPGGKARFHINSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-6(15)10-8(12)2-3-9-11(10)7(5-14)4-13-9/h2-5,13H,1H3.
What are the key properties of 4-acetyl-5-bromo-1H-indole-3-carbaldehyde?
4-acetyl-5-bromo-1H-indole-3-carbaldehyde has a molecular weight of 266.09 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-bromo-1H-indole-3-carbaldehyde is sourced from PubChem (CID 23402171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).