2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal

C22H25NO — CID 57005944

IUPAC2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal
SMILESCCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C=O)cc12
InChIInChI=1S/C22H25NO/c1-6-18-19-12-17(22(4,5)13-24)7-8-20(19)23-21(18)16-10-14(2)9-15(3)11-16/h7-13,23H,6H2,1-5H3
InChIKeyNUXLTVPURSPKGQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.49
Rot. Bonds4

About 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal

2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal (PubChem CID 57005944) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal
PubChem CID57005944
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal
SMILESCCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C=O)cc12
InChIInChI=1S/C22H25NO/c1-6-18-19-12-17(22(4,5)13-24)7-8-20(19)23-21(18)16-10-14(2)9-15(3)11-16/h7-13,23H,6H2,1-5H3
InChIKeyNUXLTVPURSPKGQ-UHFFFAOYSA-N
XLogP5.49
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal (CID 57005944) is 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal is CCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C=O)cc12.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal?
The InChIKey is NUXLTVPURSPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-6-18-19-12-17(22(4,5)13-24)7-8-20(19)23-21(18)16-10-14(2)9-15(3)11-16/h7-13,23H,6H2,1-5H3.
What are the key properties of 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal?
2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal has a molecular weight of 319.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)-3-ethyl-1H-indol-5-yl]-2-methylpropanal is sourced from PubChem (CID 57005944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).