diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H23BrN2O4 — CID 46888165

IUPACdiethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C21H23BrN2O4/c1-5-27-20(25)17-11(3)23-12(4)18(21(26)28-6-2)19(17)16-10-13-9-14(22)7-8-15(13)24-16/h7-10,19,23-24H,5-6H2,1-4H3
InChIKeyRHBUIGDPIHBOAS-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.29
Rot. Bonds5

About diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888165) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888165
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Namediethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C21H23BrN2O4/c1-5-27-20(25)17-11(3)23-12(4)18(21(26)28-6-2)19(17)16-10-13-9-14(22)7-8-15(13)24-16/h7-10,19,23-24H,5-6H2,1-4H3
InChIKeyRHBUIGDPIHBOAS-UHFFFAOYSA-N
XLogP4.29
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

methyl 5-bromo-2-methyl-1H-indole-3-carboxylate
CID 101953727
ethyl 3-(5-bromo-7-fluoro-1H-indol-2-yl)propanoate
CID 59146119
ethyl 5-bromo-2-(4-fluorophenyl)-1H-indole-3-carboxylate
CID 59233823
(+/-)-ethyl (8-bromo-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetate
CID 59641990
methyl 4-[5-bromo-2-(4-fluorophenyl)-1H-indol-3-yl]butanoate
CID 69903946
ethyl 6-bromo-5-fluoro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 141418528
methyl 3-(5-bromo-6-fluoro-1H-indol-2-yl)propanoate
CID 146661471
Ethyl 3-(5-bromo-1H-indol-2-yl)propanoate
CID 102488217
methyl 4-(5-bromo-1H-indol-2-yl)benzoate
CID 44551745
ethyl (2S)-2-(4-bromophenyl)-2,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 56850236
ethyl 5-bromo-2-phenyl-1H-indole-3-carboxylate
CID 102449203
methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate
CID 135084510

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888165) is diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RHBUIGDPIHBOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-5-27-20(25)17-11(3)23-12(4)18(21(26)28-6-2)19(17)16-10-13-9-14(22)7-8-15(13)24-16/h7-10,19,23-24H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 447.33 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).