ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C21H22N2O3 — CID 67281447

IUPACethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C)c32)c2c1CCCC2
InChIInChI=1S/C21H22N2O3/c1-3-26-21(25)19-14-9-5-4-8-13(14)17(22-19)11-15-18-12(2)7-6-10-16(18)23-20(15)24/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H,23,24)
InChIKeyQTVGIAFCKLJDHD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds3

About ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 67281447) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
PubChem CID67281447
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C)c32)c2c1CCCC2
InChIInChI=1S/C21H22N2O3/c1-3-26-21(25)19-14-9-5-4-8-13(14)17(22-19)11-15-18-12(2)7-6-10-16(18)23-20(15)24/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H,23,24)
InChIKeyQTVGIAFCKLJDHD-UHFFFAOYSA-N
XLogP3.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate 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 ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 67281447) is ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C)c32)c2c1CCCC2.
What is the InChIKey of ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
The InChIKey is QTVGIAFCKLJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-26-21(25)19-14-9-5-4-8-13(14)17(22-19)11-15-18-12(2)7-6-10-16(18)23-20(15)24/h6-7,10-11,22H,3-5,8-9H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?
ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 67281447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).