tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate

C30H35NO2 — CID 141138355

IUPACtert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate
SMILESC=Cc1ccccc1-c1c(C2CCCCC2)c2ccccc2n1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35NO2/c1-6-22-14-10-11-17-24(22)28-27(23-15-8-7-9-16-23)25-18-12-13-19-26(25)31(28)20-21(2)29(32)33-30(3,4)5/h6,10-14,17-19,23H,1-2,7-9,15-16,20H2,3-5H3
InChIKeyHUSQURCXURQGSY-UHFFFAOYSA-N
MW441.62 g/mol
LogP7.90
Rot. Bonds6

About tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate (PubChem CID 141138355) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate
PubChem CID141138355
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Nametert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate
SMILESC=Cc1ccccc1-c1c(C2CCCCC2)c2ccccc2n1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H35NO2/c1-6-22-14-10-11-17-24(22)28-27(23-15-8-7-9-16-23)25-18-12-13-19-26(25)31(28)20-21(2)29(32)33-30(3,4)5/h6,10-14,17-19,23H,1-2,7-9,15-16,20H2,3-5H3
InChIKeyHUSQURCXURQGSY-UHFFFAOYSA-N
XLogP7.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate
CID 89337385
3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylic acid
CID 68613166
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 143186496
[2-(3-cyclohexyl-1-prop-2-ynylindol-2-yl)-5-methoxyphenyl]methanol
CID 141188540
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;ethane;yttrium
CID 161282807
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclohexyl-1-ethyl-2-(2-methanidylphenyl)indole-6-carboxylic acid;yttrium
CID 59142823
2-(3-cyclohexyl-2-phenylindol-1-yl)-1-(dimethylamino)ethanol
CID 141127629
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
15-O-benzyl 9-O-tert-butyl 17-oxo-9,15-diazatetracyclo[10.3.2.02,10.03,8]heptadeca-2(10),3,5,7-tetraene-9,15-dicarboxylate
CID 102258390
tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
CID 157255238
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate (CID 141138355) is tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate is C=Cc1ccccc1-c1c(C2CCCCC2)c2ccccc2n1CC(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate?
The InChIKey is HUSQURCXURQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-6-22-14-10-11-17-24(22)28-27(23-15-8-7-9-16-23)25-18-12-13-19-26(25)31(28)20-21(2)29(32)33-30(3,4)5/h6,10-14,17-19,23H,1-2,7-9,15-16,20H2,3-5H3.
What are the key properties of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate has a molecular weight of 441.62 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 141138355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).