methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate

C30H24N2O5S — CID 76701304

IUPACmethyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)c1
InChIInChI=1S/C30H24N2O5S/c1-37-30(34)23-11-7-8-20(18-23)19-32-26-13-6-5-12-25(26)28(29(32)33)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)38(31,35)36/h2-18H,19H2,1H3,(H2,31,35,36)
InChIKeyQBMOKYRTRFKHMD-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.63
Rot. Bonds6

About methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate

methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate (PubChem CID 76701304) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
PubChem CID76701304
Molecular FormulaC30H24N2O5S
Molecular Weight524.60 g/mol
Exact Mass524.14
IUPAC Namemethyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)c1
InChIInChI=1S/C30H24N2O5S/c1-37-30(34)23-11-7-8-20(18-23)19-32-26-13-6-5-12-25(26)28(29(32)33)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)38(31,35)36/h2-18H,19H2,1H3,(H2,31,35,36)
InChIKeyQBMOKYRTRFKHMD-UHFFFAOYSA-N
XLogP4.63
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
methyl 3-[[3-(2-methyl-1-phenylpropylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602563
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
methyl 3-[[3-(4-methyl-1-phenylpentylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602058
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
3-[[(3E)-3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034211
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
3-[[(3E)-2-oxo-3-[phenyl-[2-(trifluoromethoxy)phenyl]methylidene]indol-1-yl]methyl]benzoic acid
CID 51035101
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-3-[phenyl-[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 123536980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate (CID 76701304) is methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate?
The InChIKey is QBMOKYRTRFKHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-37-30(34)23-11-7-8-20(18-23)19-32-26-13-6-5-12-25(26)28(29(32)33)27(21-9-3-2-4-10-21)22-14-16-24(17-15-22)38(31,35)36/h2-18H,19H2,1H3,(H2,31,35,36).
What are the key properties of methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate?
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate has a molecular weight of 524.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 76701304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).