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

C21H16ClNO3 — CID 6549459

IUPACmethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H16ClNO3/c1-11-16(21(25)26-2)17(14-9-5-6-10-15(14)22)18-19(23-11)12-7-3-4-8-13(12)20(18)24/h3-10,17,23H,1-2H3/t17-/m1/s1
InChIKeyMOYSTPSAFJXDNA-QGZVFWFLSA-N
MW365.82 g/mol
LogP4.08
Rot. Bonds2

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

methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 6549459) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID6549459
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Namemethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C21H16ClNO3/c1-11-16(21(25)26-2)17(14-9-5-6-10-15(14)22)18-19(23-11)12-7-3-4-8-13(12)20(18)24/h3-10,17,23H,1-2H3/t17-/m1/s1
InChIKeyMOYSTPSAFJXDNA-QGZVFWFLSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329
methyl (4R)-4-(3-chloro-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082375
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
methyl 4-(furan-2-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 4047552
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
methyl 4-[5-(2,4-dichlorophenyl)furan-2-yl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138678
methyl (4R)-4-[2-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082369
methyl (4R)-4-(2,4-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51416466
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5112467

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 6549459) is methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is MOYSTPSAFJXDNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16ClNO3/c1-11-16(21(25)26-2)17(14-9-5-6-10-15(14)22)18-19(23-11)12-7-3-4-8-13(12)20(18)24/h3-10,17,23H,1-2H3/t17-/m1/s1.
What are the key properties of methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 6549459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).