2-benzoyl-4-bromo-1H-indole-3-carbaldehyde

C16H10BrNO2 — CID 175699295

IUPAC2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C(=O)c2ccccc2)[nH]c2cccc(Br)c12
InChIInChI=1S/C16H10BrNO2/c17-12-7-4-8-13-14(12)11(9-19)15(18-13)16(20)10-5-2-1-3-6-10/h1-9,18H
InChIKeyVWTGUJOIBNTRAD-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.97
Rot. Bonds3

About 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde

2-benzoyl-4-bromo-1H-indole-3-carbaldehyde (PubChem CID 175699295) has the molecular formula C16H10BrNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
PubChem CID175699295
Molecular FormulaC16H10BrNO2
Molecular Weight328.17 g/mol
Exact Mass326.99
IUPAC Name2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
SMILESO=Cc1c(C(=O)c2ccccc2)[nH]c2cccc(Br)c12
InChIInChI=1S/C16H10BrNO2/c17-12-7-4-8-13-14(12)11(9-19)15(18-13)16(20)10-5-2-1-3-6-10/h1-9,18H
InChIKeyVWTGUJOIBNTRAD-UHFFFAOYSA-N
XLogP3.97
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.97
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 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde?
The IUPAC name of 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde (CID 175699295) is 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde is O=Cc1c(C(=O)c2ccccc2)[nH]c2cccc(Br)c12.
What is the InChIKey of 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde?
The InChIKey is VWTGUJOIBNTRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO2/c17-12-7-4-8-13-14(12)11(9-19)15(18-13)16(20)10-5-2-1-3-6-10/h1-9,18H.
What are the key properties of 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde?
2-benzoyl-4-bromo-1H-indole-3-carbaldehyde has a molecular weight of 328.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-bromo-1H-indole-3-carbaldehyde is sourced from PubChem (CID 175699295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).