[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide

C28H27N3O — CID 90773999

IUPAC[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide
SMILESCCCC(C)C(=O)C1=CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1/C2=N\C#N
InChIInChI=1S/C28H27N3O/c1-3-5-19(2)26(32)21-10-12-28(13-11-21)16-24-9-8-23(15-25(24)27(28)31-18-30)22-7-4-6-20(14-22)17-29/h4,6-10,14-15,19H,3,5,11-13,16H2,1-2H3/b31-27+
InChIKeyITNUNULKSHWCHM-TVKQRKNISA-N
MW421.54 g/mol
LogP6.15
Rot. Bonds5

About [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide

[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide (PubChem CID 90773999) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide.

Molecular Properties

Compound Name[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide
PubChem CID90773999
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide
SMILESCCCC(C)C(=O)C1=CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1/C2=N\C#N
InChIInChI=1S/C28H27N3O/c1-3-5-19(2)26(32)21-10-12-28(13-11-21)16-24-9-8-23(15-25(24)27(28)31-18-30)22-7-4-6-20(14-22)17-29/h4,6-10,14-15,19H,3,5,11-13,16H2,1-2H3/b31-27+
InChIKeyITNUNULKSHWCHM-TVKQRKNISA-N
XLogP6.15
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)benzonitrile
CID 45483811
3-[(2R)-1'-fluoro-3'-oxospiro[1,3-dihydroindene-2,4'-cyclohexene]-5-yl]benzonitrile
CID 66584756
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
(2E)-2-(5-tert-butyl-3,3-dimethyl-2H-inden-1-ylidene)-3-(1-methylcyclohexyl)-3-oxopropanenitrile
CID 18454902
4-(4-tert-butylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 20310080
(2E)-3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
CID 23065724
(4bR,8aS)-4b,8,8-trimethyl-9-oxo-5,6,7,8a-tetrahydrofluorene-3-carbonitrile
CID 54760655
3-cyanoimino-5-(3-cyanophenyl)-N,N-dimethylspiro[1H-indene-2,4'-cyclohexene]-1'-carboxamide
CID 58197183
3-(3-oxospiro[1H-indene-2,4'-cyclohexene]-5-yl)benzonitrile
CID 66584718
3-(3-oxospiro[1H-indene-2,1'-cyclohexane]-5-yl)benzonitrile
CID 66584778
4-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)benzonitrile
CID 69038294
2-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)benzonitrile
CID 69039314

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide?
The IUPAC name of [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide (CID 90773999) is [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide.
What is the SMILES notation for [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide?
The canonical SMILES for [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide is CCCC(C)C(=O)C1=CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1/C2=N\C#N.
What is the InChIKey of [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide?
The InChIKey is ITNUNULKSHWCHM-TVKQRKNISA-N. The full InChI is InChI=1S/C28H27N3O/c1-3-5-19(2)26(32)21-10-12-28(13-11-21)16-24-9-8-23(15-25(24)27(28)31-18-30)22-7-4-6-20(14-22)17-29/h4,6-10,14-15,19H,3,5,11-13,16H2,1-2H3/b31-27+.
What are the key properties of [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide?
[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide has a molecular weight of 421.54 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide is sourced from PubChem (CID 90773999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).