(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide

C22H22N4O5S — CID 127034945

IUPAC(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C\c2nccn2C)C(=O)N3)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-26-9-8-23-21(26)12-17-16-11-15(5-6-18(16)25-22(17)27)32(28,29)24-13-14-4-7-19(30-2)20(10-14)31-3/h4-12,24H,13H2,1-3H3,(H,25,27)/b17-12+
InChIKeyHQAOPZQUZSACSO-SFQUDFHCSA-N
MW454.51 g/mol
LogP2.41
Rot. Bonds7

About (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide

(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide (PubChem CID 127034945) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
PubChem CID127034945
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C\c2nccn2C)C(=O)N3)cc1OC
InChIInChI=1S/C22H22N4O5S/c1-26-9-8-23-21(26)12-17-16-11-15(5-6-18(16)25-22(17)27)32(28,29)24-13-14-4-7-19(30-2)20(10-14)31-3/h4-12,24H,13H2,1-3H3,(H,25,27)/b17-12+
InChIKeyHQAOPZQUZSACSO-SFQUDFHCSA-N
XLogP2.41
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide (CID 127034945) is (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=C\c2nccn2C)C(=O)N3)cc1OC.
What is the InChIKey of (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is HQAOPZQUZSACSO-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-26-9-8-23-21(26)12-17-16-11-15(5-6-18(16)25-22(17)27)32(28,29)24-13-14-4-7-19(30-2)20(10-14)31-3/h4-12,24H,13H2,1-3H3,(H,25,27)/b17-12+.
What are the key properties of (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
(3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 127034945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).