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

C23H21NO4 — CID 7447154

IUPACmethyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=C2c3ccccc3C(=O)C21
InChIInChI=1S/C23H21NO4/c1-4-28-17-12-8-7-11-16(17)19-18(23(26)27-3)13(2)24-21-14-9-5-6-10-15(14)22(25)20(19)21/h5-12,19-20H,4H2,1-3H3/t19-,20?/m0/s1
InChIKeyRDFVJLHFDJAVMN-XJDOXCRVSA-N
MW375.42 g/mol
LogP3.93
Rot. Bonds4

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

methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 7447154) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID7447154
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=C2c3ccccc3C(=O)C21
InChIInChI=1S/C23H21NO4/c1-4-28-17-12-8-7-11-16(17)19-18(23(26)27-3)13(2)24-21-14-9-5-6-10-15(14)22(25)20(19)21/h5-12,19-20H,4H2,1-3H3/t19-,20?/m0/s1
InChIKeyRDFVJLHFDJAVMN-XJDOXCRVSA-N
XLogP3.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate with MolForge

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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
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
methyl (4R)-4-(2-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7426711
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
methyl (4S,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902388
methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184553
methyl (4S)-4-[2-[[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152299
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304
3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331888
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 7447154) is methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=C2c3ccccc3C(=O)C21.
What is the InChIKey of methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is RDFVJLHFDJAVMN-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H21NO4/c1-4-28-17-12-8-7-11-16(17)19-18(23(26)27-3)13(2)24-21-14-9-5-6-10-15(14)22(25)20(19)21/h5-12,19-20H,4H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 7447154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).