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

C27H33BrN2O2 — CID 176842094

IUPACtert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC(C)(C)C1c1ccc(Br)cc1
InChIInChI=1S/C27H33BrN2O2/c1-17-14-18(2)23-21(12-13-30(23)25(31)32-26(3,4)5)22(17)15-29-16-27(6,7)24(29)19-8-10-20(28)11-9-19/h8-14,24H,15-16H2,1-7H3
InChIKeyUNKSNXSEUPHNCL-UHFFFAOYSA-N
MW497.48 g/mol
LogP7.39
Rot. Bonds3

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

tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 176842094) has the molecular formula C27H33BrN2O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID176842094
Molecular FormulaC27H33BrN2O2
Molecular Weight497.48 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC(C)(C)C1c1ccc(Br)cc1
InChIInChI=1S/C27H33BrN2O2/c1-17-14-18(2)23-21(12-13-30(23)25(31)32-26(3,4)5)22(17)15-29-16-27(6,7)24(29)19-8-10-20(28)11-9-19/h8-14,24H,15-16H2,1-7H3
InChIKeyUNKSNXSEUPHNCL-UHFFFAOYSA-N
XLogP7.39
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-[[2-(4-bromophenyl)-3-ethoxy-3-methyl-4-oxoazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 176842226
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
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-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664
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-methoxy-7-methyl-4-[[2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049804
tert-butyl 4-[[(6S)-2,2-difluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-5-(dimethylamino)-7-methylindole-1-carboxylate
CID 178046978
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
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 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 176842094) is tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CC(C)(C)C1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is UNKSNXSEUPHNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O2/c1-17-14-18(2)23-21(12-13-30(23)25(31)32-26(3,4)5)22(17)15-29-16-27(6,7)24(29)19-8-10-20(28)11-9-19/h8-14,24H,15-16H2,1-7H3.
What are the key properties of tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 497.48 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-bromophenyl)-3,3-dimethylazetidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 176842094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).