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

C17H14BrNO2 — CID 86700761

IUPAC4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c3c(Br)cccc32)cc1
InChIInChI=1S/C17H14BrNO2/c1-21-14-7-5-12(6-8-14)9-19-10-13(11-20)17-15(18)3-2-4-16(17)19/h2-8,10-11H,9H2,1H3
InChIKeyAGZUUNGJXLLVGU-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.27
Rot. Bonds4

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

4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde (PubChem CID 86700761) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
PubChem CID86700761
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c3c(Br)cccc32)cc1
InChIInChI=1S/C17H14BrNO2/c1-21-14-7-5-12(6-8-14)9-19-10-13(11-20)17-15(18)3-2-4-16(17)19/h2-8,10-11H,9H2,1H3
InChIKeyAGZUUNGJXLLVGU-UHFFFAOYSA-N
XLogP4.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde (CID 86700761) is 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde is COc1ccc(Cn2cc(C=O)c3c(Br)cccc32)cc1.
What is the InChIKey of 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde?
The InChIKey is AGZUUNGJXLLVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-21-14-7-5-12(6-8-14)9-19-10-13(11-20)17-15(18)3-2-4-16(17)19/h2-8,10-11H,9H2,1H3.
What are the key properties of 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde?
4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde has a molecular weight of 344.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 86700761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).