3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid

C19H19N2O4S+ — CID 20648379

IUPAC3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESCc1oc2ccc(-n3ccc4ccccc43)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C19H18N2O4S/c1-14-20(10-4-12-26(22,23)24)18-13-16(7-8-19(18)25-14)21-11-9-15-5-2-3-6-17(15)21/h2-3,5-9,11,13H,4,10,12H2,1H3/p+1
InChIKeyXRWVLIBUMYFEHU-UHFFFAOYSA-O
MW371.44 g/mol
LogP3.25
Rot. Bonds5

About 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid

3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid (PubChem CID 20648379) has the molecular formula C19H19N2O4S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
PubChem CID20648379
Molecular FormulaC19H19N2O4S+
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
SMILESCc1oc2ccc(-n3ccc4ccccc43)cc2[n+]1CCCS(=O)(=O)O
InChIInChI=1S/C19H18N2O4S/c1-14-20(10-4-12-26(22,23)24)18-13-16(7-8-19(18)25-14)21-11-9-15-5-2-3-6-17(15)21/h2-3,5-9,11,13H,4,10,12H2,1H3/p+1
InChIKeyXRWVLIBUMYFEHU-UHFFFAOYSA-O
XLogP3.25
TPSA76.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid (CID 20648379) is 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid is Cc1oc2ccc(-n3ccc4ccccc43)cc2[n+]1CCCS(=O)(=O)O.
What is the InChIKey of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid?
The InChIKey is XRWVLIBUMYFEHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O4S/c1-14-20(10-4-12-26(22,23)24)18-13-16(7-8-19(18)25-14)21-11-9-15-5-2-3-6-17(15)21/h2-3,5-9,11,13H,4,10,12H2,1H3/p+1.
What are the key properties of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid?
3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid has a molecular weight of 371.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 20648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).