1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde

C19H23NO — CID 139668123

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C19H23NO/c1-15(2)7-6-8-16(3)11-12-20-13-17(14-21)18-9-4-5-10-19(18)20/h4-5,7,9-11,13-14H,6,8,12H2,1-3H3/b16-11+
InChIKeyWTUAUARNZKIELF-LFIBNONCSA-N
MW281.40 g/mol
LogP5.15
Rot. Bonds6

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde

1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde (PubChem CID 139668123) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde
PubChem CID139668123
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/Cn1cc(C=O)c2ccccc21
InChIInChI=1S/C19H23NO/c1-15(2)7-6-8-16(3)11-12-20-13-17(14-21)18-9-4-5-10-19(18)20/h4-5,7,9-11,13-14H,6,8,12H2,1-3H3/b16-11+
InChIKeyWTUAUARNZKIELF-LFIBNONCSA-N
XLogP5.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
6,18-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783648
2-(3-formylindol-1-yl)acetate
CID 3544186
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
N-(4-acetamidophenyl)-2-(3-formylindol-1-yl)acetamide
CID 46858691
2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione
CID 164623585
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine
CID 166691469
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
CID 82164226

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde (CID 139668123) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde is CC(C)=CCC/C(C)=C/Cn1cc(C=O)c2ccccc21.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde?
The InChIKey is WTUAUARNZKIELF-LFIBNONCSA-N. The full InChI is InChI=1S/C19H23NO/c1-15(2)7-6-8-16(3)11-12-20-13-17(14-21)18-9-4-5-10-19(18)20/h4-5,7,9-11,13-14H,6,8,12H2,1-3H3/b16-11+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde has a molecular weight of 281.40 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]indole-3-carbaldehyde is sourced from PubChem (CID 139668123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).