methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate

C18H15NO3S — CID 10404048

IUPACmethyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2C(=S)N(C)c3ccccc32)cc1
InChIInChI=1S/C18H15NO3S/c1-19-14-6-4-3-5-13(14)15(17(19)23)16(20)11-7-9-12(10-8-11)18(21)22-2/h3-10,15H,1-2H3
InChIKeyXFLYPZYKOUEZGL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate

methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate (PubChem CID 10404048) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate
PubChem CID10404048
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Namemethyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C2C(=S)N(C)c3ccccc32)cc1
InChIInChI=1S/C18H15NO3S/c1-19-14-6-4-3-5-13(14)15(17(19)23)16(20)11-7-9-12(10-8-11)18(21)22-2/h3-10,15H,1-2H3
InChIKeyXFLYPZYKOUEZGL-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate?
The IUPAC name of methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate (CID 10404048) is methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate?
The canonical SMILES for methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate is COC(=O)c1ccc(C(=O)C2C(=S)N(C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate?
The InChIKey is XFLYPZYKOUEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-19-14-6-4-3-5-13(14)15(17(19)23)16(20)11-7-9-12(10-8-11)18(21)22-2/h3-10,15H,1-2H3.
What are the key properties of methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate?
methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate has a molecular weight of 325.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-2-sulfanylidene-3H-indole-3-carbonyl)benzoate is sourced from PubChem (CID 10404048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).