5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde

C20H21NO — CID 3268342

IUPAC5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCCC(C)c1ccc2[nH]c(-c3cccc(C)c3)c(C=O)c2c1
InChIInChI=1S/C20H21NO/c1-4-14(3)15-8-9-19-17(11-15)18(12-22)20(21-19)16-7-5-6-13(2)10-16/h5-12,14,21H,4H2,1-3H3
InChIKeyYUEUQSBZZAOZOA-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.47
Rot. Bonds4

About 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde

5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (PubChem CID 3268342) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
PubChem CID3268342
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
SMILESCCC(C)c1ccc2[nH]c(-c3cccc(C)c3)c(C=O)c2c1
InChIInChI=1S/C20H21NO/c1-4-14(3)15-8-9-19-17(11-15)18(12-22)20(21-19)16-7-5-6-13(2)10-16/h5-12,14,21H,4H2,1-3H3
InChIKeyYUEUQSBZZAOZOA-UHFFFAOYSA-N
XLogP5.47
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde (CID 3268342) is 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is CCC(C)c1ccc2[nH]c(-c3cccc(C)c3)c(C=O)c2c1.
What is the InChIKey of 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is YUEUQSBZZAOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-4-14(3)15-8-9-19-17(11-15)18(12-22)20(21-19)16-7-5-6-13(2)10-16/h5-12,14,21H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde?
5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 291.39 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3268342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).