2-hexanoyl-1-methylindole-3-carbaldehyde

C16H19NO2 — CID 10611168

IUPAC2-hexanoyl-1-methylindole-3-carbaldehyde
SMILESCCCCCC(=O)c1c(C=O)c2ccccc2n1C
InChIInChI=1S/C16H19NO2/c1-3-4-5-10-15(19)16-13(11-18)12-8-6-7-9-14(12)17(16)2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyCRGCIOYIJLXNKZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.75
Rot. Bonds6

About 2-hexanoyl-1-methylindole-3-carbaldehyde

2-hexanoyl-1-methylindole-3-carbaldehyde (PubChem CID 10611168) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-hexanoyl-1-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name2-hexanoyl-1-methylindole-3-carbaldehyde
PubChem CID10611168
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-hexanoyl-1-methylindole-3-carbaldehyde
SMILESCCCCCC(=O)c1c(C=O)c2ccccc2n1C
InChIInChI=1S/C16H19NO2/c1-3-4-5-10-15(19)16-13(11-18)12-8-6-7-9-14(12)17(16)2/h6-9,11H,3-5,10H2,1-2H3
InChIKeyCRGCIOYIJLXNKZ-UHFFFAOYSA-N
XLogP3.75
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222
1-methyl-2-(1-phenylethenyl)indole-3-carbaldehyde
CID 134938903
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
1-butyl-2-phenylindole-3-carbaldehyde;1-methyl-2-phenylindole-3-carbaldehyde
CID 174681099
3-formyl-2-tetradecoxyindole-1-carboxylic acid
CID 170943333
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
2-fluoro-1-methylindole-3-carbaldehyde
CID 141053587
3-dodecylsulfinyl-1-methylindole-2-carboxylic acid
CID 71413323
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117

Frequently Asked Questions

What is the IUPAC name of 2-hexanoyl-1-methylindole-3-carbaldehyde?
The IUPAC name of 2-hexanoyl-1-methylindole-3-carbaldehyde (CID 10611168) is 2-hexanoyl-1-methylindole-3-carbaldehyde.
What is the SMILES notation for 2-hexanoyl-1-methylindole-3-carbaldehyde?
The canonical SMILES for 2-hexanoyl-1-methylindole-3-carbaldehyde is CCCCCC(=O)c1c(C=O)c2ccccc2n1C.
What is the InChIKey of 2-hexanoyl-1-methylindole-3-carbaldehyde?
The InChIKey is CRGCIOYIJLXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-4-5-10-15(19)16-13(11-18)12-8-6-7-9-14(12)17(16)2/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-hexanoyl-1-methylindole-3-carbaldehyde?
2-hexanoyl-1-methylindole-3-carbaldehyde has a molecular weight of 257.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyl-1-methylindole-3-carbaldehyde is sourced from PubChem (CID 10611168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).