(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile

C22H23N3O — CID 172868346

IUPAC(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile
SMILESCCCCN1C(=O)/C(=C(/C#N)CNc2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C22H23N3O/c1-3-4-12-25-20-11-10-16(2)13-19(20)21(22(25)26)17(14-23)15-24-18-8-6-5-7-9-18/h5-11,13,24H,3-4,12,15H2,1-2H3/b21-17-
InChIKeyCAFIBKBZWJFZCW-FXBPSFAMSA-N
MW345.45 g/mol
LogP4.53
Rot. Bonds6

About (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile

(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile (PubChem CID 172868346) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile
PubChem CID172868346
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile
SMILESCCCCN1C(=O)/C(=C(/C#N)CNc2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C22H23N3O/c1-3-4-12-25-20-11-10-16(2)13-19(20)21(22(25)26)17(14-23)15-24-18-8-6-5-7-9-18/h5-11,13,24H,3-4,12,15H2,1-2H3/b21-17-
InChIKeyCAFIBKBZWJFZCW-FXBPSFAMSA-N
XLogP4.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile?
The IUPAC name of (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile (CID 172868346) is (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile.
What is the SMILES notation for (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile?
The canonical SMILES for (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile is CCCCN1C(=O)/C(=C(/C#N)CNc2ccccc2)c2cc(C)ccc21.
What is the InChIKey of (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile?
The InChIKey is CAFIBKBZWJFZCW-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H23N3O/c1-3-4-12-25-20-11-10-16(2)13-19(20)21(22(25)26)17(14-23)15-24-18-8-6-5-7-9-18/h5-11,13,24H,3-4,12,15H2,1-2H3/b21-17-.
What are the key properties of (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile?
(2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile has a molecular weight of 345.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-anilino-2-(1-butyl-5-methyl-2-oxoindol-3-ylidene)propanenitrile is sourced from PubChem (CID 172868346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).