methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate

C16H14N2O2S — CID 115547694

IUPACmethyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(Sc2cc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)11-6-4-8-13(15(11)17)21-14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,17H2,1H3
InChIKeyCFUGKBMGOOZVDT-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.69
Rot. Bonds3

About methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate

methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate (PubChem CID 115547694) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
PubChem CID115547694
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(Sc2cc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)11-6-4-8-13(15(11)17)21-14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,17H2,1H3
InChIKeyCFUGKBMGOOZVDT-UHFFFAOYSA-N
XLogP3.69
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
1-[2-(1H-indol-2-ylsulfanyl)phenyl]propan-1-one
CID 115994771
methyl 5-amino-6-(1H-indol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409779
2-amino-3-(1H-indol-2-ylsulfanyl)benzenesulfonamide
CID 115993142
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 2-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 115547521
methyl 2-amino-3-(2-methylfuran-3-yl)sulfanylbenzoate
CID 107781312
methyl 2-amino-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 104603581
1-[5-bromo-2-(1H-indol-2-ylsulfanyl)phenyl]ethanone
CID 82971388
methyl 2-(1H-indol-2-ylsulfanyl)acetate
CID 10727704

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate (CID 115547694) is methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate is COC(=O)c1cccc(Sc2cc3ccccc3[nH]2)c1N.
What is the InChIKey of methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate?
The InChIKey is CFUGKBMGOOZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-16(19)11-6-4-8-13(15(11)17)21-14-9-10-5-2-3-7-12(10)18-14/h2-9,18H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate?
methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate has a molecular weight of 298.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1H-indol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 115547694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).