1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde

C18H14BrNO3 — CID 91690722

IUPAC1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde
SMILESCOc1ccc(C(=O)n2c(C)c(C=O)c3ccccc32)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-11-14(10-21)13-5-3-4-6-16(13)20(11)18(22)12-7-8-17(23-2)15(19)9-12/h3-10H,1-2H3
InChIKeySHUSNZPMKYPYHV-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.22
Rot. Bonds3

About 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde

1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde (PubChem CID 91690722) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde
PubChem CID91690722
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde
SMILESCOc1ccc(C(=O)n2c(C)c(C=O)c3ccccc32)cc1Br
InChIInChI=1S/C18H14BrNO3/c1-11-14(10-21)13-5-3-4-6-16(13)20(11)18(22)12-7-8-17(23-2)15(19)9-12/h3-10H,1-2H3
InChIKeySHUSNZPMKYPYHV-UHFFFAOYSA-N
XLogP4.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde (CID 91690722) is 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde is COc1ccc(C(=O)n2c(C)c(C=O)c3ccccc32)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde?
The InChIKey is SHUSNZPMKYPYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11-14(10-21)13-5-3-4-6-16(13)20(11)18(22)12-7-8-17(23-2)15(19)9-12/h3-10H,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde?
1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde has a molecular weight of 372.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxybenzoyl)-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 91690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).