6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde

C16H11BrClNO — CID 52952675

IUPAC6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2)c2cc(Br)ccc12
InChIInChI=1S/C16H11BrClNO/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11/h1-7,9-10H,8H2
InChIKeyFHEVRHUSJZMCEV-UHFFFAOYSA-N
MW348.63 g/mol
LogP4.92
Rot. Bonds3

About 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde

6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde (PubChem CID 52952675) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
PubChem CID52952675
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2)c2cc(Br)ccc12
InChIInChI=1S/C16H11BrClNO/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11/h1-7,9-10H,8H2
InChIKeyFHEVRHUSJZMCEV-UHFFFAOYSA-N
XLogP4.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 54.92
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 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde (CID 52952675) is 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2ccc(Cl)cc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde?
The InChIKey is FHEVRHUSJZMCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c17-13-3-6-15-12(10-20)9-19(16(15)7-13)8-11-1-4-14(18)5-2-11/h1-7,9-10H,8H2.
What are the key properties of 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde?
6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde has a molecular weight of 348.63 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 52952675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).