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

C26H24N2O6 — CID 102097757

IUPAC2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCCC#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H24N2O6/c1-14-20(26(30)34-11-7-10-27)21(15-12-18(31-2)25(33-4)19(13-15)32-3)22-23(28-14)16-8-5-6-9-17(16)24(22)29/h5-6,8-9,12-13,21,28H,7,11H2,1-4H3
InChIKeyYRNQQTLBRZGAFT-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.74
Rot. Bonds7

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

2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 102097757) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
PubChem CID102097757
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
SMILESCOc1cc(C2C(C(=O)OCCC#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H24N2O6/c1-14-20(26(30)34-11-7-10-27)21(15-12-18(31-2)25(33-4)19(13-15)32-3)22-23(28-14)16-8-5-6-9-17(16)24(22)29/h5-6,8-9,12-13,21,28H,7,11H2,1-4H3
InChIKeyYRNQQTLBRZGAFT-UHFFFAOYSA-N
XLogP3.74
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1283999
ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
methyl 4-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5112467
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138719
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-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082420
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
methyl 4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138707
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110369
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
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

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate (CID 102097757) is 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is COc1cc(C2C(C(=O)OCCC#N)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is YRNQQTLBRZGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-14-20(26(30)34-11-7-10-27)21(15-12-18(31-2)25(33-4)19(13-15)32-3)22-23(28-14)16-8-5-6-9-17(16)24(22)29/h5-6,8-9,12-13,21,28H,7,11H2,1-4H3.
What are the key properties of 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate?
2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 102097757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).