tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate

C28H33BrN2O4 — CID 176842226

IUPACtert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCCOC1(C)C(=O)N(Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C1c1ccc(Br)cc1
InChIInChI=1S/C28H33BrN2O4/c1-8-34-28(7)24(19-9-11-20(29)12-10-19)31(25(28)32)16-22-17(2)15-18(3)23-21(22)13-14-30(23)26(33)35-27(4,5)6/h9-15,24H,8,16H2,1-7H3
InChIKeyVMMZZKZINDEXEH-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate

tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 176842226) has the molecular formula C28H33BrN2O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID176842226
Molecular FormulaC28H33BrN2O4
Molecular Weight541.49 g/mol
Exact Mass540.16
IUPAC Nametert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCCOC1(C)C(=O)N(Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C1c1ccc(Br)cc1
InChIInChI=1S/C28H33BrN2O4/c1-8-34-28(7)24(19-9-11-20(29)12-10-19)31(25(28)32)16-22-17(2)15-18(3)23-21(22)13-14-30(23)26(33)35-27(4,5)6/h9-15,24H,8,16H2,1-7H3
InChIKeyVMMZZKZINDEXEH-UHFFFAOYSA-N
XLogP6.68
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 176842094
tert-butyl 4-[[2-(4-ethoxycarbonylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 171853771
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
CID 169209688
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273
tert-butyl 5,7-dimethyl-4-[[(4R,5R)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-(2,2,2-trifluoroethyl)azepan-4-yl]methyl]indole-1-carboxylate
CID 169209602
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
tert-butyl 6-bromo-4-(hydroxymethyl)indole-1-carboxylate
CID 169261897
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939592
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 176842226) is tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is CCOC1(C)C(=O)N(Cc2c(C)cc(C)c3c2ccn3C(=O)OC(C)(C)C)C1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is VMMZZKZINDEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O4/c1-8-34-28(7)24(19-9-11-20(29)12-10-19)31(25(28)32)16-22-17(2)15-18(3)23-21(22)13-14-30(23)26(33)35-27(4,5)6/h9-15,24H,8,16H2,1-7H3.
What are the key properties of tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 541.49 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 176842226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).