About N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide
N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide (PubChem CID 87671261) has the molecular formula C34H36N2O3
and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide.
Molecular Properties
| Compound Name | N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide |
|---|
| PubChem CID | 87671261 |
|---|
| Molecular Formula | C34H36N2O3 |
|---|
| Molecular Weight | 520.67 g/mol |
|---|
| Exact Mass | 520.27 |
|---|
| IUPAC Name | N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide |
|---|
| SMILES | CCC(CC)(NC(C)=O)c1c(C(C2=C(O)C(C)(c3ccc(C)cc3)C2=O)c2ccccc2)[nH]c2ccccc12 |
|---|
| InChI | InChI=1S/C34H36N2O3/c1-6-34(7-2,36-22(4)37)29-25-15-11-12-16-26(25)35-30(29)27(23-13-9-8-10-14-23)28-31(38)33(5,32(28)39)24-19-17-21(3)18-20-24/h8-20,27,35,38H,6-7H2,1-5H3,(H,36,37) |
|---|
| InChIKey | SFIUUQMYSGGQTJ-UHFFFAOYSA-N |
|---|
| XLogP | 7.11 |
|---|
| TPSA | 82.19 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 520.67 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide?
The IUPAC name of N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide (CID 87671261) is N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide.
What is the SMILES notation for N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide?
The canonical SMILES for N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide is CCC(CC)(NC(C)=O)c1c(C(C2=C(O)C(C)(c3ccc(C)cc3)C2=O)c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide?
The InChIKey is SFIUUQMYSGGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-6-34(7-2,36-22(4)37)29-25-15-11-12-16-26(25)35-30(29)27(23-13-9-8-10-14-23)28-31(38)33(5,32(28)39)24-19-17-21(3)18-20-24/h8-20,27,35,38H,6-7H2,1-5H3,(H,36,37).
What are the key properties of N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide?
N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide has a molecular weight of 520.67 g/mol, XLogP of 7.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobuten-1-yl]-phenylmethyl]-1H-indol-3-yl]pentan-3-yl]acetamide is sourced from PubChem (CID 87671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).