About (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075400) has the molecular formula C29H29ClN2O4
and a molecular weight of 505.01 g/mol. Its IUPAC name is (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid |
|---|
| PubChem CID | 71075400 |
|---|
| Molecular Formula | C29H29ClN2O4 |
|---|
| Molecular Weight | 505.01 g/mol |
|---|
| Exact Mass | 504.18 |
|---|
| IUPAC Name | (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid |
|---|
| SMILES | Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12 |
|---|
| InChI | InChI=1S/C29H29ClN2O4/c1-17-19(3)32(16-21-7-5-10-25(13-21)36-20(4)29(34)35)27-12-11-23(15-26(17)27)28(33)31-18(2)22-8-6-9-24(30)14-22/h5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t18-,20-/m0/s1 |
|---|
| InChIKey | PSUJFJNXAXBRJM-ICSRJNTNSA-N |
|---|
| XLogP | 6.30 |
|---|
| TPSA | 80.56 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.01 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid 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 (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 71075400) is (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(Cl)c3)cc12.
What is the InChIKey of (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is PSUJFJNXAXBRJM-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-17-19(3)32(16-21-7-5-10-25(13-21)36-20(4)29(34)35)27-12-11-23(15-26(17)27)28(33)31-18(2)22-8-6-9-24(30)14-22/h5-15,18,20H,16H2,1-4H3,(H,31,33)(H,34,35)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 505.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[5-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).