2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate

C20H22N2O4 — CID 76619861

IUPAC2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C20H22N2O4/c1-13(2)18(23)25-10-11-26-19(24)14(12-21)17-20(3,4)15-8-6-7-9-16(15)22(17)5/h6-9H,1,10-11H2,2-5H3
InChIKeyPJXXBUWSMSCUKD-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 76619861) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID76619861
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=C1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C20H22N2O4/c1-13(2)18(23)25-10-11-26-19(24)14(12-21)17-20(3,4)15-8-6-7-9-16(15)22(17)5/h6-9H,1,10-11H2,2-5H3
InChIKeyPJXXBUWSMSCUKD-UHFFFAOYSA-N
XLogP2.85
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate 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

(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
CID 14170385
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2,4-bis[(1E)-1-(1,3,3-trimethylindol-2-ylidene)ethyl]cyclobutane-1,3-diol
CID 149131412
2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
CID 90920931
2-[[2-cyano-2-(5H-phenanthridin-6-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 155655946
9,9,10-trimethylacridine
CID 610451
N-[2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl]-2-methylprop-2-enamide
CID 139451574
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760874

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate (CID 76619861) is 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(C#N)=C1N(C)c2ccccc2C1(C)C.
What is the InChIKey of 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is PJXXBUWSMSCUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)18(23)25-10-11-26-19(24)14(12-21)17-20(3,4)15-8-6-7-9-16(15)22(17)5/h6-9H,1,10-11H2,2-5H3.
What are the key properties of 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 354.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 76619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).