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

C19H18N2O4S — CID 20648378

IUPAC3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
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
InChIKeyXRWVLIBUMYFEHU-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.91
Rot. Bonds5

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

3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate (PubChem CID 20648378) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
PubChem CID20648378
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
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
InChIKeyXRWVLIBUMYFEHU-UHFFFAOYSA-N
XLogP2.91
TPSA79.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-sulfonate?
The IUPAC name of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate (CID 20648378) is 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate?
The canonical SMILES for 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate 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-sulfonate?
The InChIKey is XRWVLIBUMYFEHU-UHFFFAOYSA-N. 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.
What are the key properties of 3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate?
3-(5-indol-1-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate has a molecular weight of 370.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-sulfonate is sourced from PubChem (CID 20648378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).