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

C30H24N2O5 — CID 1082326

IUPACmethyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-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(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C30H24N2O5/c1-17-25(30(34)36-3)26(27-28(32-17)21-10-6-7-11-22(21)29(27)33)18-12-13-23(24(14-18)35-2)37-16-20-9-5-4-8-19(20)15-31/h4-14,26,32H,16H2,1-3H3/t26-/m0/s1
InChIKeyZZXDSQXECUNZKJ-SANMLTNESA-N
MW492.53 g/mol
LogP4.89
Rot. Bonds6

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

methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 1082326) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID1082326
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Namemethyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-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(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C30H24N2O5/c1-17-25(30(34)36-3)26(27-28(32-17)21-10-6-7-11-22(21)29(27)33)18-12-13-23(24(14-18)35-2)37-16-20-9-5-4-8-19(20)15-31/h4-14,26,32H,16H2,1-3H3/t26-/m0/s1
InChIKeyZZXDSQXECUNZKJ-SANMLTNESA-N
XLogP4.89
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082420
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-ethoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1105272
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138719
ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
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 (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98074883
methyl (4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082354
methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2891002
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
methyl (4R)-4-(3-chloro-4-hydroxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082375

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 1082326) is methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-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(OCc2ccccc2C#N)c(OC)c1.
What is the InChIKey of methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is ZZXDSQXECUNZKJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H24N2O5/c1-17-25(30(34)36-3)26(27-28(32-17)21-10-6-7-11-22(21)29(27)33)18-12-13-23(24(14-18)35-2)37-16-20-9-5-4-8-19(20)15-31/h4-14,26,32H,16H2,1-3H3/t26-/m0/s1.
What are the key properties of methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 1082326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).