2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid

C15H16N2O3S — CID 713485

IUPAC2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21
InChIInChI=1S/C15H16N2O3S/c18-14(19)10-17-9-12(11-3-1-2-4-13(11)17)15(21)16-5-7-20-8-6-16/h1-4,9H,5-8,10H2,(H,18,19)
InChIKeyVXSMLGJAPNKOTK-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.73
Rot. Bonds3

About 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid

2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid (PubChem CID 713485) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid
PubChem CID713485
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21
InChIInChI=1S/C15H16N2O3S/c18-14(19)10-17-9-12(11-3-1-2-4-13(11)17)15(21)16-5-7-20-8-6-16/h1-4,9H,5-8,10H2,(H,18,19)
InChIKeyVXSMLGJAPNKOTK-UHFFFAOYSA-N
XLogP1.73
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid 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 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid (CID 713485) is 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21.
What is the InChIKey of 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid?
The InChIKey is VXSMLGJAPNKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(19)10-17-9-12(11-3-1-2-4-13(11)17)15(21)16-5-7-20-8-6-16/h1-4,9H,5-8,10H2,(H,18,19).
What are the key properties of 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid?
2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(morpholine-4-carbothioyl)indol-1-yl]acetic acid is sourced from PubChem (CID 713485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).