ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate

C23H21NO3 — CID 1151217

IUPACethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H21NO3/c1-4-27-23(26)18-14(3)24-21-16-7-5-6-8-17(16)22(25)20(21)19(18)15-11-9-13(2)10-12-15/h5-12,19-20H,4H2,1-3H3/t19-,20-/m0/s1
InChIKeyGFURRXDWVJZLMS-PMACEKPBSA-N
MW359.43 g/mol
LogP4.23
Rot. Bonds3

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

ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 1151217) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID1151217
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)[C@H]2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H21NO3/c1-4-27-23(26)18-14(3)24-21-16-7-5-6-8-17(16)22(25)20(21)19(18)15-11-9-13(2)10-12-15/h5-12,19-20H,4H2,1-3H3/t19-,20-/m0/s1
InChIKeyGFURRXDWVJZLMS-PMACEKPBSA-N
XLogP4.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6555377
methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7447154
methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7313169
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2885717
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 3-(4-methylphenyl)-3,4-dihydroquinoxaline-2-carboxylate
CID 10780136
ethyl 1-(4-methylphenyl)-4-oxo-3H-isoquinoline-3-carboxylate
CID 10935702
ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126379839
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 1151217) is ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)[C@H]2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is GFURRXDWVJZLMS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H21NO3/c1-4-27-23(26)18-14(3)24-21-16-7-5-6-8-17(16)22(25)20(21)19(18)15-11-9-13(2)10-12-15/h5-12,19-20H,4H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1151217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).