tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate

C32H37NO4 — CID 89337385

IUPACtert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate
SMILESC=Cc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)CO)cc2n1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37NO4/c1-6-22-12-10-11-15-25(22)30-29(23-13-8-7-9-14-23)26-17-16-24(28(35)20-34)18-27(26)33(30)19-21(2)31(36)37-32(3,4)5/h6,10-12,15-18,23,34H,1-2,7-9,13-14,19-20H2,3-5H3
InChIKeyLEPFMRJZJAFHNJ-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.07
Rot. Bonds8

About tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate (PubChem CID 89337385) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate
PubChem CID89337385
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Nametert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate
SMILESC=Cc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)CO)cc2n1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H37NO4/c1-6-22-12-10-11-15-25(22)30-29(23-13-8-7-9-14-23)26-17-16-24(28(35)20-34)18-27(26)33(30)19-21(2)31(36)37-32(3,4)5/h6,10-12,15-18,23,34H,1-2,7-9,13-14,19-20H2,3-5H3
InChIKeyLEPFMRJZJAFHNJ-UHFFFAOYSA-N
XLogP7.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate (CID 89337385) is tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate is C=Cc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)CO)cc2n1CC(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate?
The InChIKey is LEPFMRJZJAFHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-6-22-12-10-11-15-25(22)30-29(23-13-8-7-9-14-23)26-17-16-24(28(35)20-34)18-27(26)33(30)19-21(2)31(36)37-32(3,4)5/h6,10-12,15-18,23,34H,1-2,7-9,13-14,19-20H2,3-5H3.
What are the key properties of tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate has a molecular weight of 499.65 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)-6-(2-hydroxyacetyl)indol-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 89337385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).