5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid

C15H19NO5S — CID 18679444

IUPAC5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid
SMILESCS(=O)(=O)OCCCCCc1ccc2c(ccn2C(=O)O)c1
InChIInChI=1S/C15H19NO5S/c1-22(19,20)21-10-4-2-3-5-12-6-7-14-13(11-12)8-9-16(14)15(17)18/h6-9,11H,2-5,10H2,1H3,(H,17,18)
InChIKeyMQDDZUFTSWERHV-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.86
Rot. Bonds7

About 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid

5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid (PubChem CID 18679444) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid
PubChem CID18679444
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid
SMILESCS(=O)(=O)OCCCCCc1ccc2c(ccn2C(=O)O)c1
InChIInChI=1S/C15H19NO5S/c1-22(19,20)21-10-4-2-3-5-12-6-7-14-13(11-12)8-9-16(14)15(17)18/h6-9,11H,2-5,10H2,1H3,(H,17,18)
InChIKeyMQDDZUFTSWERHV-UHFFFAOYSA-N
XLogP2.86
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxyindole-1-carboxylic acid
CID 68566461
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
CID 12992837
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
6-(8-methoxyoctyl)naphthalene-2-carboxylic acid
CID 151877744
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
5-methylsulfonyloxypentyl benzoate
CID 71445685
5-(2-methyl-6-methylsulfonylpyrimidin-4-yl)oxyindole-1-carboxylic acid
CID 67538833
7-(cyclopropen-1-yl)heptyl methanesulfonate
CID 18548198
3-(1-hexylindol-5-yl)propanoic acid
CID 20770765
5-(difluoromethyl)indole-1-carboxylic acid
CID 163364868

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid?
The IUPAC name of 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid (CID 18679444) is 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid.
What is the SMILES notation for 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid?
The canonical SMILES for 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid is CS(=O)(=O)OCCCCCc1ccc2c(ccn2C(=O)O)c1.
What is the InChIKey of 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid?
The InChIKey is MQDDZUFTSWERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-22(19,20)21-10-4-2-3-5-12-6-7-14-13(11-12)8-9-16(14)15(17)18/h6-9,11H,2-5,10H2,1H3,(H,17,18).
What are the key properties of 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid?
5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylsulfonyloxypentyl)indole-1-carboxylic acid is sourced from PubChem (CID 18679444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).