3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-2-(4-methylphenyl)sulfonylpropanenitrile

HCID 337088

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Basic information

CAS: 76283-89-1
Standard SMILES: Cc1ccc(S(=O)(=O)C(C#N)(Cc2c[nH]c3ccccc23)Cc2c[nH]c3ccccc23)cc1
InChIKey: INKUZADAROQRNL-UHFFFAOYSA-N
Molecular formula: C27H23N3O2S
Average molar mass: 453.6 g/mol
Monoisotopic mass: 453.15109816

Names & identifiers

Preferred name: 3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-2-(4-methylphenyl)sulfonylpropanenitrile
IUPAC: 3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-2-(4-methylphenyl)sulfonylpropanenitrile

Names & synonyms

76283-89-1NSC3537303-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-2-(4-methylphenyl)sulfonylpropanenitrileCHEMBL4572698DTXSID30320021NSC-3537303-(1H-Indol-3-yl)-2-[(1H-indol-3-yl)methyl]-2-(4-methylbenzene-1-sulfonyl)propanenitrile

Database identifiers

CAS: 76283-89-1
PubChem CID: 337088
DTXSID: DTXSID30320021
ChEMBL: CHEMBL4572698

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 97.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 801

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