(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile

C23H22N2O2 — CID 102248891

IUPAC(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile
SMILESCOc1ccc2c(c1)C(C)(C)/C(=C/C(=O)/C(C#N)=C/c1ccccc1)N2C
InChIInChI=1S/C23H22N2O2/c1-23(2)19-13-18(27-4)10-11-20(19)25(3)22(23)14-21(26)17(15-24)12-16-8-6-5-7-9-16/h5-14H,1-4H3/b17-12+,22-14-
InChIKeyLZHXRKBRVXHSDG-UQKNZIFOSA-N
MW358.44 g/mol
LogP4.48
Rot. Bonds4

About (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile

(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile (PubChem CID 102248891) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile
PubChem CID102248891
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile
SMILESCOc1ccc2c(c1)C(C)(C)/C(=C/C(=O)/C(C#N)=C/c1ccccc1)N2C
InChIInChI=1S/C23H22N2O2/c1-23(2)19-13-18(27-4)10-11-20(19)25(3)22(23)14-21(26)17(15-24)12-16-8-6-5-7-9-16/h5-14H,1-4H3/b17-12+,22-14-
InChIKeyLZHXRKBRVXHSDG-UQKNZIFOSA-N
XLogP4.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile (CID 102248891) is (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile is COc1ccc2c(c1)C(C)(C)/C(=C/C(=O)/C(C#N)=C/c1ccccc1)N2C.
What is the InChIKey of (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is LZHXRKBRVXHSDG-UQKNZIFOSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-23(2)19-13-18(27-4)10-11-20(19)25(3)22(23)14-21(26)17(15-24)12-16-8-6-5-7-9-16/h5-14H,1-4H3/b17-12+,22-14-.
What are the key properties of (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile?
(2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 358.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-benzylidene-4-(5-methoxy-1,3,3-trimethylindol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 102248891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).