methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate

C26H21NO5S — CID 88908769

IUPACmethyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
SMILESC=S(=O)(c1ccccc1)n1c(C(O)c2cc3ccccc3o2)c(C(=O)OC)c2ccccc21
InChIInChI=1S/C26H21NO5S/c1-31-26(29)23-19-13-7-8-14-20(19)27(33(2,30)18-11-4-3-5-12-18)24(23)25(28)22-16-17-10-6-9-15-21(17)32-22/h3-16,25,28H,2H2,1H3
InChIKeyZRDLHQFSXSBUGZ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.79
Rot. Bonds5

About methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate

methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate (PubChem CID 88908769) has the molecular formula C26H21NO5S and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
PubChem CID88908769
Molecular FormulaC26H21NO5S
Molecular Weight459.52 g/mol
Exact Mass459.11
IUPAC Namemethyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
SMILESC=S(=O)(c1ccccc1)n1c(C(O)c2cc3ccccc3o2)c(C(=O)OC)c2ccccc21
InChIInChI=1S/C26H21NO5S/c1-31-26(29)23-19-13-7-8-14-20(19)27(33(2,30)18-11-4-3-5-12-18)24(23)25(28)22-16-17-10-6-9-15-21(17)32-22/h3-16,25,28H,2H2,1H3
InChIKeyZRDLHQFSXSBUGZ-UHFFFAOYSA-N
XLogP4.79
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The IUPAC name of methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate (CID 88908769) is methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate.
What is the SMILES notation for methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The canonical SMILES for methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate is C=S(=O)(c1ccccc1)n1c(C(O)c2cc3ccccc3o2)c(C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
The InChIKey is ZRDLHQFSXSBUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5S/c1-31-26(29)23-19-13-7-8-14-20(19)27(33(2,30)18-11-4-3-5-12-18)24(23)25(28)22-16-17-10-6-9-15-21(17)32-22/h3-16,25,28H,2H2,1H3.
What are the key properties of methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate?
methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzofuran-2-yl(hydroxy)methyl]-1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate is sourced from PubChem (CID 88908769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).