About tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate
tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 135123584) has the molecular formula C27H31BrN2O5
and a molecular weight of 543.46 g/mol. Its IUPAC name is tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate |
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| PubChem CID | 135123584 |
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| Molecular Formula | C27H31BrN2O5 |
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| Molecular Weight | 543.46 g/mol |
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| Exact Mass | 542.14 |
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| IUPAC Name | tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate |
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| SMILES | COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CN(C)C(=O)OC(C)(C)C)cc(Br)c32)cc1 |
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| InChI | InChI=1S/C27H31BrN2O5/c1-26(2,3)35-25(33)29(4)16-22(31)18-13-20-23(21(28)14-18)30(24(32)27(20)11-6-12-27)15-17-7-9-19(34-5)10-8-17/h7-10,13-14H,6,11-12,15-16H2,1-5H3 |
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| InChIKey | JCWUHOSYDCXRND-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 76.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.46 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate (CID 135123584) is tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate is COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CN(C)C(=O)OC(C)(C)C)cc(Br)c32)cc1.
What is the InChIKey of tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is JCWUHOSYDCXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O5/c1-26(2,3)35-25(33)29(4)16-22(31)18-13-20-23(21(28)14-18)30(24(32)27(20)11-6-12-27)15-17-7-9-19(34-5)10-8-17/h7-10,13-14H,6,11-12,15-16H2,1-5H3.
What are the key properties of tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 543.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 135123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).