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'}

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Related Compounds

ethyl 2-[3-(2-aminopropyl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpropanoate
CID 57252744
3-(2-aminoethyl)-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21249903
2-methyl-2-[2-(2-methyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]propanal
CID 167082695
3-ethyl-2-propyl-5-(trifluoromethyl)-1H-indole
CID 155108242
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid
CID 151008029
4-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3998178
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674
2-[3-[2-[[(cyanoamino)-(4-methylpiperazin-1-yl)methyl]amino]ethyl]-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-N,N-diethyl-2-methylpropanamide
CID 58932501
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[2-(3,5-dimethylphenyl)-3-[2-[(5-hydroxy-2-methyl-5-pyridin-4-ylpent-3-en-2-yl)amino]ethyl]-1H-indol-5-yl]-2-methylpropan-1-one
CID 54262527
2-(3-bromo-5-methylphenyl)-3-methyl-5-(trifluoromethyl)-1H-indole
CID 118325089
2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 4298784

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).