methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

C28H21BrN2O6 — CID 98074883

IUPACmethyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C28H21BrN2O6/c1-15-23(28(33)36-2)24(25-26(30-15)19-5-3-4-6-20(19)27(25)32)17-9-12-22(21(29)13-17)37-14-16-7-10-18(11-8-16)31(34)35/h3-13,24,30H,14H2,1-2H3/t24-/m1/s1
InChIKeyIIOZDKKEHXOSQN-XMMPIXPASA-N
MW561.39 g/mol
LogP5.68
Rot. Bonds6

About methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 98074883) has the molecular formula C28H21BrN2O6 and a molecular weight of 561.39 g/mol. Its IUPAC name is methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID98074883
Molecular FormulaC28H21BrN2O6
Molecular Weight561.39 g/mol
Exact Mass560.06
IUPAC Namemethyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C28H21BrN2O6/c1-15-23(28(33)36-2)24(25-26(30-15)19-5-3-4-6-20(19)27(25)32)17-9-12-22(21(29)13-17)37-14-16-7-10-18(11-8-16)31(34)35/h3-13,24,30H,14H2,1-2H3/t24-/m1/s1
InChIKeyIIOZDKKEHXOSQN-XMMPIXPASA-N
XLogP5.68
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.39
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2891002
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 94862448
methyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51420451
methyl (4R)-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98075052
methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082385
methyl (4R)-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98075181
methyl (4S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082416
methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082326
methyl (4R)-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98122564
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 98074883) is methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-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]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is IIOZDKKEHXOSQN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H21BrN2O6/c1-15-23(28(33)36-2)24(25-26(30-15)19-5-3-4-6-20(19)27(25)32)17-9-12-22(21(29)13-17)37-14-16-7-10-18(11-8-16)31(34)35/h3-13,24,30H,14H2,1-2H3/t24-/m1/s1.
What are the key properties of methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 561.39 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 98074883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).