ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C23H19NO5 — CID 40902087

IUPACethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5/c1-3-27-23(26)18-12(2)24-21-14-6-4-5-7-15(14)22(25)20(21)19(18)13-8-9-16-17(10-13)29-11-28-16/h4-10,19,24H,3,11H2,1-2H3/t19-/m1/s1
InChIKeyJOOMRLYLEWGWID-LJQANCHMSA-N
MW389.41 g/mol
LogP3.55
Rot. Bonds3

About ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 40902087) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID40902087
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Nameethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO5/c1-3-27-23(26)18-12(2)24-21-14-6-4-5-7-15(14)22(25)20(21)19(18)13-8-9-16-17(10-13)29-11-28-16/h4-10,19,24H,3,11H2,1-2H3/t19-/m1/s1
InChIKeyJOOMRLYLEWGWID-LJQANCHMSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667443
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
benzyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117587
ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1283999
2-methylpropyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007514
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
(4R)-4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 7090987
diethyl 4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2967210

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 40902087) is ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is JOOMRLYLEWGWID-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19NO5/c1-3-27-23(26)18-12(2)24-21-14-6-4-5-7-15(14)22(25)20(21)19(18)13-8-9-16-17(10-13)29-11-28-16/h4-10,19,24H,3,11H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 40902087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).