3-(octacosoxymethyl)-1H-indole

C37H65NO — CID 11512197

IUPAC3-(octacosoxymethyl)-1H-indole
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCc1c[nH]c2ccccc12
InChIInChI=1S/C37H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-39-34-35-33-38-37-31-28-27-30-36(35)37/h27-28,30-31,33,38H,2-26,29,32,34H2,1H3
InChIKeyJVSKTICDVAGYQQ-UHFFFAOYSA-N
MW539.93 g/mol
LogP12.85
Rot. Bonds29

About 3-(octacosoxymethyl)-1H-indole

3-(octacosoxymethyl)-1H-indole (PubChem CID 11512197) has the molecular formula C37H65NO and a molecular weight of 539.93 g/mol. Its IUPAC name is 3-(octacosoxymethyl)-1H-indole.

Molecular Properties

Compound Name3-(octacosoxymethyl)-1H-indole
PubChem CID11512197
Molecular FormulaC37H65NO
Molecular Weight539.93 g/mol
Exact Mass539.51
IUPAC Name3-(octacosoxymethyl)-1H-indole
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCc1c[nH]c2ccccc12
InChIInChI=1S/C37H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-39-34-35-33-38-37-31-28-27-30-36(35)37/h27-28,30-31,33,38H,2-26,29,32,34H2,1H3
InChIKeyJVSKTICDVAGYQQ-UHFFFAOYSA-N
XLogP12.85
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethoxymethyl)-1H-indole
CID 170026561
2-(1H-indol-3-ylmethoxy)ethanol;molecular hydrogen;propane
CID 171659157
3-heptyl-1H-indole
CID 15360907
ethane;3-(2-propan-2-yloxyethoxymethyl)-1H-indole
CID 162382666
1-(hexoxymethyl)naphthalene
CID 18427527
2-butoxy-N-(1H-indol-3-ylmethyl)ethanamine
CID 62325957
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
1-[[1-(1H-indol-3-yl)-2-methylpropan-2-yl]amino]-3-pentoxypropan-2-ol
CID 70500153
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800

Frequently Asked Questions

What is the IUPAC name of 3-(octacosoxymethyl)-1H-indole?
The IUPAC name of 3-(octacosoxymethyl)-1H-indole (CID 11512197) is 3-(octacosoxymethyl)-1H-indole.
What is the SMILES notation for 3-(octacosoxymethyl)-1H-indole?
The canonical SMILES for 3-(octacosoxymethyl)-1H-indole is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(octacosoxymethyl)-1H-indole?
The InChIKey is JVSKTICDVAGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-39-34-35-33-38-37-31-28-27-30-36(35)37/h27-28,30-31,33,38H,2-26,29,32,34H2,1H3.
What are the key properties of 3-(octacosoxymethyl)-1H-indole?
3-(octacosoxymethyl)-1H-indole has a molecular weight of 539.93 g/mol, XLogP of 12.85, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octacosoxymethyl)-1H-indole is sourced from PubChem (CID 11512197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).