(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one

C21H19NO6S — CID 21084618

IUPAC(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
SMILESCO/C(=C1\C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19NO6S/c1-12(23)15-7-10-18-17(11-15)19(21(25)22(18)13(2)24)20(28-3)14-5-8-16(9-6-14)29(4,26)27/h5-11H,1-4H3/b20-19-
InChIKeyNZUQUVBMZHPXGO-VXPUYCOJSA-N
MW413.45 g/mol
LogP2.70
Rot. Bonds4

About (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one

(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one (PubChem CID 21084618) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
PubChem CID21084618
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one
SMILESCO/C(=C1\C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19NO6S/c1-12(23)15-7-10-18-17(11-15)19(21(25)22(18)13(2)24)20(28-3)14-5-8-16(9-6-14)29(4,26)27/h5-11H,1-4H3/b20-19-
InChIKeyNZUQUVBMZHPXGO-VXPUYCOJSA-N
XLogP2.70
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one (CID 21084618) is (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one is CO/C(=C1\C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one?
The InChIKey is NZUQUVBMZHPXGO-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-12(23)15-7-10-18-17(11-15)19(21(25)22(18)13(2)24)20(28-3)14-5-8-16(9-6-14)29(4,26)27/h5-11H,1-4H3/b20-19-.
What are the key properties of (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one?
(3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one has a molecular weight of 413.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,5-diacetyl-3-[methoxy-(4-methylsulfonylphenyl)methylidene]indol-2-one is sourced from PubChem (CID 21084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).