(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile

C22H20N2O — CID 102225965

IUPAC(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H20N2O/c1-22(2,3)21(25)16(14-23)13-18-17-11-7-8-12-19(17)24-20(18)15-9-5-4-6-10-15/h4-13,24H,1-3H3/b16-13+
InChIKeyRJTHZKKXOLJADM-DTQAZKPQSA-N
MW328.42 g/mol
LogP5.36
Rot. Bonds3

About (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile

(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile (PubChem CID 102225965) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
PubChem CID102225965
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H20N2O/c1-22(2,3)21(25)16(14-23)13-18-17-11-7-8-12-19(17)24-20(18)15-9-5-4-6-10-15/h4-13,24H,1-3H3/b16-13+
InChIKeyRJTHZKKXOLJADM-DTQAZKPQSA-N
XLogP5.36
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile?
The IUPAC name of (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile (CID 102225965) is (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile.
What is the SMILES notation for (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile?
The canonical SMILES for (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile?
The InChIKey is RJTHZKKXOLJADM-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H20N2O/c1-22(2,3)21(25)16(14-23)13-18-17-11-7-8-12-19(17)24-20(18)15-9-5-4-6-10-15/h4-13,24H,1-3H3/b16-13+.
What are the key properties of (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile?
(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile has a molecular weight of 328.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile is sourced from PubChem (CID 102225965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).