1-[(3-methylphenyl)methyl]indole-3-carbaldehyde

C17H15NO — CID 775600

IUPAC1-[(3-methylphenyl)methyl]indole-3-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c3ccccc32)c1
InChIInChI=1S/C17H15NO/c1-13-5-4-6-14(9-13)10-18-11-15(12-19)16-7-2-3-8-17(16)18/h2-9,11-12H,10H2,1H3
InChIKeyGRXZPUPSNRQSLN-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.81
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde

1-[(3-methylphenyl)methyl]indole-3-carbaldehyde (PubChem CID 775600) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]indole-3-carbaldehyde
PubChem CID775600
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name1-[(3-methylphenyl)methyl]indole-3-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c3ccccc32)c1
InChIInChI=1S/C17H15NO/c1-13-5-4-6-14(9-13)10-18-11-15(12-19)16-7-2-3-8-17(16)18/h2-9,11-12H,10H2,1H3
InChIKeyGRXZPUPSNRQSLN-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-[(3-methylphenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde (CID 775600) is 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde is Cc1cccc(Cn2cc(C=O)c3ccccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde?
The InChIKey is GRXZPUPSNRQSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-13-5-4-6-14(9-13)10-18-11-15(12-19)16-7-2-3-8-17(16)18/h2-9,11-12H,10H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]indole-3-carbaldehyde?
1-[(3-methylphenyl)methyl]indole-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-[(3-methylphenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 775600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).