1H-indol-3-ol;octadecanoic acid

C26H43NO3 — CID 22916327

IUPAC1H-indol-3-ol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2ccccc12
InChIInChI=1S/C18H36O2.C8H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-8-5-9-7-4-2-1-3-6(7)8/h2-17H2,1H3,(H,19,20);1-5,9-10H
InChIKeyXLBYJGSSSCZLJS-UHFFFAOYSA-N
MW417.63 g/mol
LogP8.21
Rot. Bonds16

About 1H-indol-3-ol;octadecanoic acid

1H-indol-3-ol;octadecanoic acid (PubChem CID 22916327) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 1H-indol-3-ol;octadecanoic acid.

Molecular Properties

Compound Name1H-indol-3-ol;octadecanoic acid
PubChem CID22916327
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name1H-indol-3-ol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2ccccc12
InChIInChI=1S/C18H36O2.C8H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-8-5-9-7-4-2-1-3-6(7)8/h2-17H2,1H3,(H,19,20);1-5,9-10H
InChIKeyXLBYJGSSSCZLJS-UHFFFAOYSA-N
XLogP8.21
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
CID 66739290
6-bromo-1H-indol-3-ol;octanoic acid
CID 174613949
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
benzene;decanoic acid
CID 159351150
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
calcium;hydride;octadecanoic acid;phenol
CID 173411979
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
5-bromo-6-chloro-1H-indol-3-ol;hexadecanoic acid
CID 66684871
cobalt;octanoic acid;1,2-xylene
CID 175075701
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-ol;octadecanoic acid?
The IUPAC name of 1H-indol-3-ol;octadecanoic acid (CID 22916327) is 1H-indol-3-ol;octadecanoic acid.
What is the SMILES notation for 1H-indol-3-ol;octadecanoic acid?
The canonical SMILES for 1H-indol-3-ol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.Oc1c[nH]c2ccccc12.
What is the InChIKey of 1H-indol-3-ol;octadecanoic acid?
The InChIKey is XLBYJGSSSCZLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C8H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-8-5-9-7-4-2-1-3-6(7)8/h2-17H2,1H3,(H,19,20);1-5,9-10H.
What are the key properties of 1H-indol-3-ol;octadecanoic acid?
1H-indol-3-ol;octadecanoic acid has a molecular weight of 417.63 g/mol, XLogP of 8.21, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-ol;octadecanoic acid is sourced from PubChem (CID 22916327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).