ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

C46H50Br2N4O6 — CID 139084878

IUPACethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1c[nH]c2ccc(Br)cc12.CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/2C23H25BrN2O3/c2*1-5-29-22(28)18-12(2)26-17-8-9-23(3,4)21(27)20(17)19(18)15-11-25-16-7-6-13(24)10-14(15)16/h2*6-7,10-11,19,25-26H,5,8-9H2,1-4H3/t2*19-/m10/s1
InChIKeyFMARBIVGWUHFRI-OYPHMNEHSA-N
MW914.74 g/mol
LogP10.19
Rot. Bonds6

About ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 139084878) has the molecular formula C46H50Br2N4O6 and a molecular weight of 914.74 g/mol. Its IUPAC name is ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID139084878
Molecular FormulaC46H50Br2N4O6
Molecular Weight914.74 g/mol
Exact Mass912.21
IUPAC Nameethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1c[nH]c2ccc(Br)cc12.CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/2C23H25BrN2O3/c2*1-5-29-22(28)18-12(2)26-17-8-9-23(3,4)21(27)20(17)19(18)15-11-25-16-7-6-13(24)10-14(15)16/h2*6-7,10-11,19,25-26H,5,8-9H2,1-4H3/t2*19-/m10/s1
InChIKeyFMARBIVGWUHFRI-OYPHMNEHSA-N
XLogP10.19
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.74
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 10993226
ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846279
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
ethyl 4-[5-bromo-2-(2-methylpropoxy)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2958321
diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888165
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
ethyl 4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138003
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
5-bromo-3-(2,2-dimethylcyclohexyl)-1H-indole
CID 106985642
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872889
bis(2-methoxyethyl) 4-(1H-indol-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4155014

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 139084878) is ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1c[nH]c2ccc(Br)cc12.CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is FMARBIVGWUHFRI-OYPHMNEHSA-N. The full InChI is InChI=1S/2C23H25BrN2O3/c2*1-5-29-22(28)18-12(2)26-17-8-9-23(3,4)21(27)20(17)19(18)15-11-25-16-7-6-13(24)10-14(15)16/h2*6-7,10-11,19,25-26H,5,8-9H2,1-4H3/t2*19-/m10/s1.
What are the key properties of ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 914.74 g/mol, XLogP of 10.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 139084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).