1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile

C₂₂H₂₁N₃O₂S — CID 143184280

About 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile

1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile (PubChem CID 143184280) has the molecular formula C₂₂H₂₁N₃O₂S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
• PubChem CID: 143184280
• Molecular Formula: C₂₂H₂₁N₃O₂S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.14
• IUPAC Name: 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
• SMILES: C=S(C)(=O)Nc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2CC)cc1
• InChI: InChI=1S/C22H21N3O2S/c1-5-25-21(20(15-23)19-12-11-18(27-2)14-22(19)25)13-8-16-6-9-17(10-7-16)24-28(3,4)26/h6-7,9-12,14H,3,5H2,1-2,4H3,(H,24,26)
• InChIKey: CDRRVALAOWBIIE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?

The IUPAC name of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile (CID 143184280) is 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile.

What is the SMILES notation for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?

The canonical SMILES for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile is C=S(C)(=O)Nc1ccc(C#Cc2c(C#N)c3ccc(OC)cc3n2CC)cc1.

What is the InChIKey of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?

The InChIKey is CDRRVALAOWBIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-5-25-21(20(15-23)19-12-11-18(27-2)14-22(19)25)13-8-16-6-9-17(10-7-16)24-28(3,4)26/h6-7,9-12,14H,3,5H2,1-2,4H3,(H,24,26).

What are the key properties of 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile?

1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 143184280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143184280 — identifiers, structure, computed properties (public domain)

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