(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide

C22H22N4O — CID 135270078

IUPAC(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+
InChIKeyOKJJKAAJMHGCIH-YULJUOMCSA-N
MW358.45 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide

(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide (PubChem CID 135270078) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
PubChem CID135270078
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide
SMILESC=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+
InChIKeyOKJJKAAJMHGCIH-YULJUOMCSA-N
XLogP4.28
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide 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 (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The IUPAC name of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide (CID 135270078) is (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The canonical SMILES for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide is C=C/C(=N\C(C(=O)Nc1cc2ccccc2[nH]1)=C(/C)N)c1ccc(C)cc1.
What is the InChIKey of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
The InChIKey is OKJJKAAJMHGCIH-YULJUOMCSA-N. The full InChI is InChI=1S/C22H22N4O/c1-4-18(16-11-9-14(2)10-12-16)25-21(15(3)23)22(27)26-20-13-17-7-5-6-8-19(17)24-20/h4-13,24H,1,23H2,2-3H3,(H,26,27)/b21-15+,25-18+.
What are the key properties of (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide?
(E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide has a molecular weight of 358.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(1H-indol-2-yl)-2-[1-(4-methylphenyl)prop-2-enylideneamino]but-2-enamide is sourced from PubChem (CID 135270078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).