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

C21H26N2O4 — CID 3238558

IUPAC2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C21H26N2O4/c1-13-19-17(22-20(13)21(25)27-10-9-26-4)11-15(12-18(19)24)14-5-7-16(8-6-14)23(2)3/h5-8,15,22H,9-12H2,1-4H3
InChIKeyHQHHJJROIRFRHV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.11
Rot. Bonds6

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

2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3238558) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3238558
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C21H26N2O4/c1-13-19-17(22-20(13)21(25)27-10-9-26-4)11-15(12-18(19)24)14-5-7-16(8-6-14)23(2)3/h5-8,15,22H,9-12H2,1-4H3
InChIKeyHQHHJJROIRFRHV-UHFFFAOYSA-N
XLogP3.11
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3238558) is 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2.
What is the InChIKey of 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is HQHHJJROIRFRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-19-17(22-20(13)21(25)27-10-9-26-4)11-15(12-18(19)24)14-5-7-16(8-6-14)23(2)3/h5-8,15,22H,9-12H2,1-4H3.
What are the key properties of 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3238558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).