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

C43H40N4O4 — CID 163874097

IUPACethyl 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
SMILESCCOC(=O)C(C)CC1(CC2(CC(C)C(=O)OCC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C43H40N4O4/c1-5-50-40(48)26(3)23-42(30-17-9-7-15-28(30)36-38(42)46-34-21-13-11-19-32(34)44-36)25-43(24-27(4)41(49)51-6-2)31-18-10-8-16-29(31)37-39(43)47-35-22-14-12-20-33(35)45-37/h7-22,26-27H,5-6,23-25H2,1-4H3
InChIKeyPNIOJGKTHBWGOF-UHFFFAOYSA-N
MW676.82 g/mol
LogP8.37
Rot. Bonds10

About 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

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 (PubChem CID 163874097) has the molecular formula C43H40N4O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID163874097
Molecular FormulaC43H40N4O4
Molecular Weight676.82 g/mol
Exact Mass676.30
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)CC1(CC2(CC(C)C(=O)OCC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C43H40N4O4/c1-5-50-40(48)26(3)23-42(30-17-9-7-15-28(30)36-38(42)46-34-21-13-11-19-32(34)44-36)25-43(24-27(4)41(49)51-6-2)31-18-10-8-16-29(31)37-39(43)47-35-22-14-12-20-33(35)45-37/h7-22,26-27H,5-6,23-25H2,1-4H3
InChIKeyPNIOJGKTHBWGOF-UHFFFAOYSA-N
XLogP8.37
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
ethyl (1R,2S,3R)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403698
phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163856205
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
ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403699
methyl 2-methyl-3-[5-(2-methylpropyl)indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705552
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
CID 90136290
ethyl 4-ethoxy-5,5-diethyl-2-methylindeno[1,2-b]pyridine-3-carboxylate
CID 10784275
3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255
ethyl 2-methyl-3-quinolin-2-ylpropanoate
CID 59134939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)CC1(CC2(CC(C)C(=O)OCC)c3ccccc3-c3nc4ccccc4nc32)c2ccccc2-c2nc3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is PNIOJGKTHBWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O4/c1-5-50-40(48)26(3)23-42(30-17-9-7-15-28(30)36-38(42)46-34-21-13-11-19-32(34)44-36)25-43(24-27(4)41(49)51-6-2)31-18-10-8-16-29(31)37-39(43)47-35-22-14-12-20-33(35)45-37/h7-22,26-27H,5-6,23-25H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 676.82 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163874097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).