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

C22H18ClNO3 — CID 6555377

IUPACethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-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(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-3-27-22(26)17-12(2)24-20-15-6-4-5-7-16(15)21(25)19(20)18(17)13-8-10-14(23)11-9-13/h4-11,18-19H,3H2,1-2H3/t18-,19+/m0/s1
InChIKeyIPQWVKCFKOWFSG-RBUKOAKNSA-N
MW379.84 g/mol
LogP4.58
Rot. Bonds3

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

ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 6555377) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID6555377
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Nameethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-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(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-3-27-22(26)17-12(2)24-20-15-6-4-5-7-16(15)21(25)19(20)18(17)13-8-10-14(23)11-9-13/h4-11,18-19H,3H2,1-2H3/t18-,19+/m0/s1
InChIKeyIPQWVKCFKOWFSG-RBUKOAKNSA-N
XLogP4.58
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.58
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,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1151217
methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7313169
methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7447154
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
(10S,10aR)-10-(4-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1004929
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl 2-acetamido-6-(4-chlorophenyl)-4-methyl-6H-1,3-thiazine-5-carboxylate
CID 46931996
ethyl 5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3777422
ethyl (4R)-4-(4-chlorophenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979948
ethyl (5S)-5-(4-chlorophenyl)-2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7006928

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 6555377) is ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-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(Cl)cc1.
What is the InChIKey of ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is IPQWVKCFKOWFSG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-3-27-22(26)17-12(2)24-20-15-6-4-5-7-16(15)21(25)19(20)18(17)13-8-10-14(23)11-9-13/h4-11,18-19H,3H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 6555377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).