1-benzyl-2-methylindole-3-carbaldehyde

C17H15NO — CID 2833210

IUPAC1-benzyl-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H15NO/c1-13-16(12-19)15-9-5-6-10-17(15)18(13)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyLFRXDIWPLQSKBS-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.81
Rot. Bonds3

About 1-benzyl-2-methylindole-3-carbaldehyde

1-benzyl-2-methylindole-3-carbaldehyde (PubChem CID 2833210) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-benzyl-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-2-methylindole-3-carbaldehyde
PubChem CID2833210
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name1-benzyl-2-methylindole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C17H15NO/c1-13-16(12-19)15-9-5-6-10-17(15)18(13)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3
InChIKeyLFRXDIWPLQSKBS-UHFFFAOYSA-N
XLogP3.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.81
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 1-benzyl-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-benzyl-2-methylindole-3-carbaldehyde (CID 2833210) is 1-benzyl-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-benzyl-2-methylindole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methylindole-3-carbaldehyde?
The InChIKey is LFRXDIWPLQSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-13-16(12-19)15-9-5-6-10-17(15)18(13)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3.
What are the key properties of 1-benzyl-2-methylindole-3-carbaldehyde?
1-benzyl-2-methylindole-3-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 2833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).