methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

C28H27N5O6S — CID 23517175

IUPACmethyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCNS(C)(=O)=O)c3ccccc32)cc1
InChIInChI=1S/C28H27N5O6S/c1-38-28(35)20-13-11-19(12-14-20)18-39-31-26-21-7-3-5-9-23(21)33(27(26)34)17-25-30-22-8-4-6-10-24(22)32(25)16-15-29-40(2,36)37/h3-14,29H,15-18H2,1-2H3/b31-26+
InChIKeyXMMORABDZFBBGW-GKPLWNPISA-N
MW561.62 g/mol
LogP2.84
Rot. Bonds10

About methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 23517175) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
PubChem CID23517175
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC Namemethyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCNS(C)(=O)=O)c3ccccc32)cc1
InChIInChI=1S/C28H27N5O6S/c1-38-28(35)20-13-11-19(12-14-20)18-39-31-26-21-7-3-5-9-23(21)33(27(26)34)17-25-30-22-8-4-6-10-24(22)32(25)16-15-29-40(2,36)37/h3-14,29H,15-18H2,1-2H3/b31-26+
InChIKeyXMMORABDZFBBGW-GKPLWNPISA-N
XLogP2.84
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 23517175) is methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCNS(C)(=O)=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is XMMORABDZFBBGW-GKPLWNPISA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-38-28(35)20-13-11-19(12-14-20)18-39-31-26-21-7-3-5-9-23(21)33(27(26)34)17-25-30-22-8-4-6-10-24(22)32(25)16-15-29-40(2,36)37/h3-14,29H,15-18H2,1-2H3/b31-26+.
What are the key properties of methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 561.62 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 23517175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).