methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate

C20H20N2O5S — CID 59762903

IUPACmethyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21
InChIInChI=1S/C20H20N2O5S/c1-12(2)22-28(25,26)14-8-9-18-16(11-14)17(19(23)21-18)10-13-6-4-5-7-15(13)20(24)27-3/h4-12,22H,1-3H3,(H,21,23)/b17-10-
InChIKeyPKJBQWBYJGFRLH-YVLHZVERSA-N
MW400.46 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate

methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate (PubChem CID 59762903) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate
PubChem CID59762903
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21
InChIInChI=1S/C20H20N2O5S/c1-12(2)22-28(25,26)14-8-9-18-16(11-14)17(19(23)21-18)10-13-6-4-5-7-15(13)20(24)27-3/h4-12,22H,1-3H3,(H,21,23)/b17-10-
InChIKeyPKJBQWBYJGFRLH-YVLHZVERSA-N
XLogP2.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Methyl-4-methyl-3-(1-methyl-3-oxo-1,3-dihydro-benzo[c]isothiazole-5-sulfonamido)benzoate
CID 335158
Isobutyl 3-{[4-(aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole-5-carboxylate
CID 57048118
methyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-5-carboxylate
CID 57108310
ethyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-4-carboxylate
CID 57282743
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
3-[3-(2,3-Dihydro-indole-1-sulfonyl)-benzoylamino]-benzoic acid
CID 1238746
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
N-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-phthalamic acid
CID 1010630
2-({4-[(Cyclohexylamino)sulfonyl]anilino}carbonyl)benzoic acid
CID 1015022
methyl 3-{[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]amino}-4-methylbenzoate
CID 1085631
Methyl 3-(4-acetamidobenzenesulfonamido)-4-methylbenzoate
CID 1313100
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate (CID 59762903) is methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate is COC(=O)c1ccccc1/C=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21.
What is the InChIKey of methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate?
The InChIKey is PKJBQWBYJGFRLH-YVLHZVERSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(2)22-28(25,26)14-8-9-18-16(11-14)17(19(23)21-18)10-13-6-4-5-7-15(13)20(24)27-3/h4-12,22H,1-3H3,(H,21,23)/b17-10-.
What are the key properties of methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate?
methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-[2-oxo-5-(propan-2-ylsulfamoyl)-1H-indol-3-ylidene]methyl]benzoate is sourced from PubChem (CID 59762903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).