[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate

C26H41NO3 — CID 175399365

IUPAC[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)On1cc(CO)c2ccccc21
InChIInChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(2)26(29)30-27-20-23(21-28)24-18-15-16-19-25(24)27/h15-16,18-20,22,28H,3-14,17,21H2,1-2H3
InChIKeyZVVPIZKRXWKJNF-UHFFFAOYSA-N
MW415.62 g/mol
LogP6.82
Rot. Bonds16

About [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate

[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate (PubChem CID 175399365) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
PubChem CID175399365
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)On1cc(CO)c2ccccc21
InChIInChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(2)26(29)30-27-20-23(21-28)24-18-15-16-19-25(24)27/h15-16,18-20,22,28H,3-14,17,21H2,1-2H3
InChIKeyZVVPIZKRXWKJNF-UHFFFAOYSA-N
XLogP6.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.82
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

methyl 4-(1-methoxyindol-3-yl)-2-methylbutanoate
CID 70426707
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
(1-ethoxyindol-3-yl)methanol
CID 10219760
(3-hydroxyindol-1-yl) octadecanoate
CID 67190886
1-phenylethyl 2-methyloctanoate
CID 121241177
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
CID 177254133
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate?
The IUPAC name of [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate (CID 175399365) is [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate.
What is the SMILES notation for [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate?
The canonical SMILES for [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate is CCCCCCCCCCCCCCC(C)C(=O)On1cc(CO)c2ccccc21.
What is the InChIKey of [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate?
The InChIKey is ZVVPIZKRXWKJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(2)26(29)30-27-20-23(21-28)24-18-15-16-19-25(24)27/h15-16,18-20,22,28H,3-14,17,21H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate?
[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate has a molecular weight of 415.62 g/mol, XLogP of 6.82, 16 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] 2-methylhexadecanoate is sourced from PubChem (CID 175399365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).