2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C22H28N2O4 — CID 3162308

IUPAC2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C22H28N2O4/c1-5-27-10-11-28-22(26)21-14(2)20-18(23-21)12-16(13-19(20)25)15-6-8-17(9-7-15)24(3)4/h6-9,16,23H,5,10-13H2,1-4H3
InChIKeyJGLMGWYQGSKPDR-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.50
Rot. Bonds7

About 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3162308) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3162308
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C22H28N2O4/c1-5-27-10-11-28-22(26)21-14(2)20-18(23-21)12-16(13-19(20)25)15-6-8-17(9-7-15)24(3)4/h6-9,16,23H,5,10-13H2,1-4H3
InChIKeyJGLMGWYQGSKPDR-UHFFFAOYSA-N
XLogP3.50
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-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 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3162308) is 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2.
What is the InChIKey of 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is JGLMGWYQGSKPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-27-10-11-28-22(26)21-14(2)20-18(23-21)12-16(13-19(20)25)15-6-8-17(9-7-15)24(3)4/h6-9,16,23H,5,10-13H2,1-4H3.
What are the key properties of 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).