3-dodecylsulfinyl-1-methylindole-2-carboxylic acid

C22H33NO3S — CID 71413323

IUPAC3-dodecylsulfinyl-1-methylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCS(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C22H33NO3S/c1-3-4-5-6-7-8-9-10-11-14-17-27(26)21-18-15-12-13-16-19(18)23(2)20(21)22(24)25/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,25)
InChIKeyTZZOZVQKMOWXAN-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.91
Rot. Bonds13

About 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid

3-dodecylsulfinyl-1-methylindole-2-carboxylic acid (PubChem CID 71413323) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-dodecylsulfinyl-1-methylindole-2-carboxylic acid
PubChem CID71413323
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name3-dodecylsulfinyl-1-methylindole-2-carboxylic acid
SMILESCCCCCCCCCCCCS(=O)c1c(C(=O)O)n(C)c2ccccc12
InChIInChI=1S/C22H33NO3S/c1-3-4-5-6-7-8-9-10-11-14-17-27(26)21-18-15-12-13-16-19(18)23(2)20(21)22(24)25/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,25)
InChIKeyTZZOZVQKMOWXAN-UHFFFAOYSA-N
XLogP5.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
octadecylsulfinylbenzene
CID 10937741
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
benzene;9-octylcarbazole
CID 175067369
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
9-hexadecylcarbazole
CID 4166588
4-hydroxy-1-methyl-3-nonylquinolin-2-one
CID 54687613
9-docosylcarbazole
CID 10528568

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid (CID 71413323) is 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid is CCCCCCCCCCCCS(=O)c1c(C(=O)O)n(C)c2ccccc12.
What is the InChIKey of 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid?
The InChIKey is TZZOZVQKMOWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-3-4-5-6-7-8-9-10-11-14-17-27(26)21-18-15-12-13-16-19(18)23(2)20(21)22(24)25/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,25).
What are the key properties of 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid?
3-dodecylsulfinyl-1-methylindole-2-carboxylic acid has a molecular weight of 391.58 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfinyl-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71413323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).