1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C27H51NO2 — CID 163805410

IUPAC1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C27H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-21-18-17-20-24(25)23-26(28)27(29)30/h24-26H,2-23H2,1H3,(H,29,30)
InChIKeyNIPHSTPBUZUTGH-UHFFFAOYSA-N
MW421.71 g/mol
LogP7.97
Rot. Bonds18

About 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 163805410) has the molecular formula C27H51NO2 and a molecular weight of 421.71 g/mol. Its IUPAC name is 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID163805410
Molecular FormulaC27H51NO2
Molecular Weight421.71 g/mol
Exact Mass421.39
IUPAC Name1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C27H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-21-18-17-20-24(25)23-26(28)27(29)30/h24-26H,2-23H2,1H3,(H,29,30)
InChIKeyNIPHSTPBUZUTGH-UHFFFAOYSA-N
XLogP7.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471922
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469520
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 163805410) is 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCCCCCCCCCCCCCCCCN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is NIPHSTPBUZUTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-25-21-18-17-20-24(25)23-26(28)27(29)30/h24-26H,2-23H2,1H3,(H,29,30).
What are the key properties of 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 421.71 g/mol, XLogP of 7.97, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 163805410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).