methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate

C37H28N4O4 — CID 167026199

IUPACmethyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
SMILESCOC(=O)CC1(CC2(CC(=O)OC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C37H28N4O4/c1-44-30(42)19-36(24-13-5-3-11-22(24)32-34(36)40-28-17-9-7-15-26(28)38-32)21-37(20-31(43)45-2)25-14-6-4-12-23(25)33-35(37)41-29-18-10-8-16-27(29)39-33/h3-18H,19-21H2,1-2H3
InChIKeyPWXCCKBEQRUIGR-UHFFFAOYSA-N
MW592.66 g/mol
LogP6.32
Rot. Bonds6

About methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate

methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate (PubChem CID 167026199) has the molecular formula C37H28N4O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
PubChem CID167026199
Molecular FormulaC37H28N4O4
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Namemethyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
SMILESCOC(=O)CC1(CC2(CC(=O)OC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C37H28N4O4/c1-44-30(42)19-36(24-13-5-3-11-22(24)32-34(36)40-28-17-9-7-15-26(28)38-32)21-37(20-31(43)45-2)25-14-6-4-12-23(25)33-35(37)41-29-18-10-8-16-27(29)39-33/h3-18H,19-21H2,1-2H3
InChIKeyPWXCCKBEQRUIGR-UHFFFAOYSA-N
XLogP6.32
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate with MolForge

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Related Compounds

ethyl 3-[11-[[11-(3-ethoxy-2-methyl-3-oxopropyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoate
CID 163874097
phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
CID 167025776
methyl 3-(7,8-dimethyl-11-propylindeno[1,2-b]quinoxalin-11-yl)propanoate
CID 169031689
methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
CID 167025801
2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313
methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate
CID 163617989
phenyl 2-[11-[[11-[(11-benzylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate
CID 164705563
3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255
1-(4-bromophenyl)-2-(11-hydroxyindeno[1,2-b]quinoxalin-11-yl)ethanone
CID 122186882
2-[3-[7-fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800315
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
methyl 2-(5,5-dimethyl-4H-benzo[e][1,3]benzothiazol-2-yl)acetate
CID 61333975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate?
The IUPAC name of methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate (CID 167026199) is methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate.
What is the SMILES notation for methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate?
The canonical SMILES for methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate is COC(=O)CC1(CC2(CC(=O)OC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21.
What is the InChIKey of methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate?
The InChIKey is PWXCCKBEQRUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O4/c1-44-30(42)19-36(24-13-5-3-11-22(24)32-34(36)40-28-17-9-7-15-26(28)38-32)21-37(20-31(43)45-2)25-14-6-4-12-23(25)33-35(37)41-29-18-10-8-16-27(29)39-33/h3-18H,19-21H2,1-2H3.
What are the key properties of methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate?
methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate has a molecular weight of 592.66 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate is sourced from PubChem (CID 167026199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).