5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde

C16H11BrFNO — CID 4517038

IUPAC5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(F)c2)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrFNO/c17-13-4-5-16-15(7-13)12(10-20)9-19(16)8-11-2-1-3-14(18)6-11/h1-7,9-10H,8H2
InChIKeyQAMLOFFWDLNKQS-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.40
Rot. Bonds3

About 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde

5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde (PubChem CID 4517038) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde
PubChem CID4517038
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(F)c2)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrFNO/c17-13-4-5-16-15(7-13)12(10-20)9-19(16)8-11-2-1-3-14(18)6-11/h1-7,9-10H,8H2
InChIKeyQAMLOFFWDLNKQS-UHFFFAOYSA-N
XLogP4.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
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 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde (CID 4517038) is 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2cccc(F)c2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde?
The InChIKey is QAMLOFFWDLNKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c17-13-4-5-16-15(7-13)12(10-20)9-19(16)8-11-2-1-3-14(18)6-11/h1-7,9-10H,8H2.
What are the key properties of 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde?
5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde has a molecular weight of 332.17 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-fluorophenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 4517038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).