methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate

C23H21NO4 — CID 7313169

IUPACmethyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2[C@@H]1c1ccc(OC)c(C)c1
InChIInChI=1S/C23H21NO4/c1-12-11-14(9-10-17(12)27-3)19-18(23(26)28-4)13(2)24-21-15-7-5-6-8-16(15)22(25)20(19)21/h5-11,19-20H,1-4H3/t19-,20?/m1/s1
InChIKeyWRXWKGKXOBFNRO-FIWHBWSRSA-N
MW375.42 g/mol
LogP3.85
Rot. Bonds3

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

methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 7313169) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID7313169
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2[C@@H]1c1ccc(OC)c(C)c1
InChIInChI=1S/C23H21NO4/c1-12-11-14(9-10-17(12)27-3)19-18(23(26)28-4)13(2)24-21-15-7-5-6-8-16(15)22(25)20(19)21/h5-11,19-20H,1-4H3/t19-,20?/m1/s1
InChIKeyWRXWKGKXOBFNRO-FIWHBWSRSA-N
XLogP3.85
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7447154
ethyl (4S,4aR)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6555377
methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
CID 2052665
4-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
CID 123536629
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910111
methyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910108
methyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2958196
2-(4-methoxy-3-methylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 17407034
4-(3,4-dimethoxyphenyl)-6-formyl-5-methoxycarbonyl-2-methyl-3,4-dihydropyridine-3-carboxylic acid
CID 57075019
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 7313169) is methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2[C@@H]1c1ccc(OC)c(C)c1.
What is the InChIKey of methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is WRXWKGKXOBFNRO-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H21NO4/c1-12-11-14(9-10-17(12)27-3)19-18(23(26)28-4)13(2)24-21-15-7-5-6-8-16(15)22(25)20(19)21/h5-11,19-20H,1-4H3/t19-,20?/m1/s1.
What are the key properties of methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-methoxy-3-methylphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 7313169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).