[3-(hydroxymethyl)indol-1-yl]methyl octanoate

C18H25NO3 — CID 171593267

IUPAC[3-(hydroxymethyl)indol-1-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCn1cc(CO)c2ccccc21
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-6-11-18(21)22-14-19-12-15(13-20)16-9-7-8-10-17(16)19/h7-10,12,20H,2-6,11,13-14H2,1H3
InChIKeyYLPFUESAPXWAOO-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.99
Rot. Bonds9

About [3-(hydroxymethyl)indol-1-yl]methyl octanoate

[3-(hydroxymethyl)indol-1-yl]methyl octanoate (PubChem CID 171593267) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [3-(hydroxymethyl)indol-1-yl]methyl octanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)indol-1-yl]methyl octanoate
PubChem CID171593267
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[3-(hydroxymethyl)indol-1-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCn1cc(CO)c2ccccc21
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-6-11-18(21)22-14-19-12-15(13-20)16-9-7-8-10-17(16)19/h7-10,12,20H,2-6,11,13-14H2,1H3
InChIKeyYLPFUESAPXWAOO-UHFFFAOYSA-N
XLogP3.99
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
CID 177254133
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
CID 175399365
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
(3-hydroxyindol-1-yl) octadecanoate
CID 67190886
ethyl 4-[(1-ethylindol-3-yl)methylamino]butanoate
CID 65072333
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
CID 13014276
tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
CID 159759626
ethyl 2-(3-ethylindol-1-yl)acetate
CID 59177495
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)indol-1-yl]methyl octanoate?
The IUPAC name of [3-(hydroxymethyl)indol-1-yl]methyl octanoate (CID 171593267) is [3-(hydroxymethyl)indol-1-yl]methyl octanoate.
What is the SMILES notation for [3-(hydroxymethyl)indol-1-yl]methyl octanoate?
The canonical SMILES for [3-(hydroxymethyl)indol-1-yl]methyl octanoate is CCCCCCCC(=O)OCn1cc(CO)c2ccccc21.
What is the InChIKey of [3-(hydroxymethyl)indol-1-yl]methyl octanoate?
The InChIKey is YLPFUESAPXWAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-4-5-6-11-18(21)22-14-19-12-15(13-20)16-9-7-8-10-17(16)19/h7-10,12,20H,2-6,11,13-14H2,1H3.
What are the key properties of [3-(hydroxymethyl)indol-1-yl]methyl octanoate?
[3-(hydroxymethyl)indol-1-yl]methyl octanoate has a molecular weight of 303.40 g/mol, XLogP of 3.99, 9 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 octanoate is sourced from PubChem (CID 171593267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).