2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide

C25H27N3O4 — CID 23790323

IUPAC2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C25H27N3O4/c1-16(2)15-28-20-8-6-5-7-18(20)23(25(28)30)19(14-26)24(29)27-12-11-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16H,11-12,15H2,1-4H3,(H,27,29)
InChIKeyPWROCODDBQFELP-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.34
Rot. Bonds8

About 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide (PubChem CID 23790323) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide
PubChem CID23790323
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2C(=O)N(CC(C)C)c3ccccc32)cc1OC
InChIInChI=1S/C25H27N3O4/c1-16(2)15-28-20-8-6-5-7-18(20)23(25(28)30)19(14-26)24(29)27-12-11-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16H,11-12,15H2,1-4H3,(H,27,29)
InChIKeyPWROCODDBQFELP-UHFFFAOYSA-N
XLogP3.34
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549244
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836180
(Z,4E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enamide
CID 2417787
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
(2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 41066913

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide?
The IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide (CID 23790323) is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide is COc1ccc(CCNC(=O)C(C#N)=C2C(=O)N(CC(C)C)c3ccccc32)cc1OC.
What is the InChIKey of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide?
The InChIKey is PWROCODDBQFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)15-28-20-8-6-5-7-18(20)23(25(28)30)19(14-26)24(29)27-12-11-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16H,11-12,15H2,1-4H3,(H,27,29).
What are the key properties of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide?
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide has a molecular weight of 433.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetamide is sourced from PubChem (CID 23790323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).