(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid

C14H19NO3S — CID 58915156

IUPAC(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
SMILESCCCC[C@@]1(C)C(C)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C14H19NO3S/c1-4-5-8-14(3)10(2)15-13-7-6-11(9-12(13)14)19(16,17)18/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,18)/t14-/m0/s1
InChIKeyYIOAWJNDESFUGW-AWEZNQCLSA-N
MW281.38 g/mol
LogP3.49
Rot. Bonds4

About (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid

(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid (PubChem CID 58915156) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
PubChem CID58915156
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
SMILESCCCC[C@@]1(C)C(C)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C14H19NO3S/c1-4-5-8-14(3)10(2)15-13-7-6-11(9-12(13)14)19(16,17)18/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,18)/t14-/m0/s1
InChIKeyYIOAWJNDESFUGW-AWEZNQCLSA-N
XLogP3.49
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid (CID 58915156) is (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid is CCCC[C@@]1(C)C(C)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid?
The InChIKey is YIOAWJNDESFUGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-5-8-14(3)10(2)15-13-7-6-11(9-12(13)14)19(16,17)18/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,18)/t14-/m0/s1.
What are the key properties of (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid?
(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid has a molecular weight of 281.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 58915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).