methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate

C48H39BrN6O4 — CID 157114193

IUPACmethyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1
InChIInChI=1S/C24H20BrN3O2.C24H19N3O2/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3
InChIKeyAHEVJPGDVJTLME-UHFFFAOYSA-N
MW843.78 g/mol
LogP10.28
Rot. Bonds9

About methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate

methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate (PubChem CID 157114193) has the molecular formula C48H39BrN6O4 and a molecular weight of 843.78 g/mol. Its IUPAC name is methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate
PubChem CID157114193
Molecular FormulaC48H39BrN6O4
Molecular Weight843.78 g/mol
Exact Mass842.22
IUPAC Namemethyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1
InChIInChI=1S/C24H20BrN3O2.C24H19N3O2/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3
InChIKeyAHEVJPGDVJTLME-UHFFFAOYSA-N
XLogP10.28
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.78
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate with MolForge

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Related Compounds

Methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
CID 162657114
Methyl 2-phenyl-3-(4-(phenylamino)piperidin-1-yl)quinoxaline-6-carboxylate
CID 67041984
Methyl 2-phenyl-3-(4-phenylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67042024
2-[2-(2-Bromophenyl)-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5275978
2-[2-(4-Amino-3-bromo-phenyl)-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5275997
2-[2-(2-Bromophenyl)-3-phenyl-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276044
2-[2-(2-Bromophenyl)-4-methyl-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276090
1-Cyclohexyl-2-[2-(4-piperazin-1-ylphenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276107
Ethyl 1-[2-[4-(2-amino-4-ethoxycarbonylphenyl)piperazin-1-yl]ethyl]-2-[4-(4-piperidin-1-ylphenyl)phenyl]benzimidazole-5-carboxylate
CID 145971573
Methyl 3-[6-(dimethylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 68194056
Methyl 3-(6-bromo-1,2,3,4-tetrahydroquinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 68194082
methyl 3-(5-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 68194105

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate (CID 157114193) is methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc43)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NCCc3ccccc3Br)nc2c1.
What is the InChIKey of methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate?
The InChIKey is AHEVJPGDVJTLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2.C24H19N3O2/c1-30-24(29)18-11-12-20-21(15-18)28-23(22(27-20)17-8-3-2-4-9-17)26-14-13-16-7-5-6-10-19(16)25;1-29-24(28)18-11-12-19-20(15-18)26-23(22(25-19)17-8-3-2-4-9-17)27-14-13-16-7-5-6-10-21(16)27/h2-12,15H,13-14H2,1H3,(H,26,28);2-12,15H,13-14H2,1H3.
What are the key properties of methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate?
methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate has a molecular weight of 843.78 g/mol, XLogP of 10.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 157114193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).