[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate

C22H31NO3 — CID 177254133

IUPAC[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
SMILESCCCCCCCCCC=CC(=O)OCn1cc(CO)c2ccccc21
InChIInChI=1S/C22H31NO3/c1-2-3-4-5-6-7-8-9-10-15-22(25)26-18-23-16-19(17-24)20-13-11-12-14-21(20)23/h10-16,24H,2-9,17-18H2,1H3
InChIKeyIUAICJPZZNROSI-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.33
Rot. Bonds12

About [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate

[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate (PubChem CID 177254133) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
PubChem CID177254133
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
SMILESCCCCCCCCCC=CC(=O)OCn1cc(CO)c2ccccc21
InChIInChI=1S/C22H31NO3/c1-2-3-4-5-6-7-8-9-10-15-22(25)26-18-23-16-19(17-24)20-13-11-12-14-21(20)23/h10-16,24H,2-9,17-18H2,1H3
InChIKeyIUAICJPZZNROSI-UHFFFAOYSA-N
XLogP5.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
4-(3-octadeca-9,12-dienylindol-1-yl)butanoic acid
CID 54369650
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
4-(3-undec-2-enoylindol-1-yl)butanoic acid
CID 54552278
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
triphenylen-1-yl undec-2-enoate
CID 155683370
[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
CID 175399365
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate?
The IUPAC name of [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate (CID 177254133) is [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate.
What is the SMILES notation for [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate?
The canonical SMILES for [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate is CCCCCCCCCC=CC(=O)OCn1cc(CO)c2ccccc21.
What is the InChIKey of [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate?
The InChIKey is IUAICJPZZNROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-4-5-6-7-8-9-10-15-22(25)26-18-23-16-19(17-24)20-13-11-12-14-21(20)23/h10-16,24H,2-9,17-18H2,1H3.
What are the key properties of [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate?
[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate has a molecular weight of 357.49 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate is sourced from PubChem (CID 177254133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).