About 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid
3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 59549005) has the molecular formula C29H38N4O6S
and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid.
Molecular Properties
| Compound Name | 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid |
|---|
| PubChem CID | 59549005 |
|---|
| Molecular Formula | C29H38N4O6S |
|---|
| Molecular Weight | 570.71 g/mol |
|---|
| Exact Mass | 570.25 |
|---|
| IUPAC Name | 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid |
|---|
| SMILES | COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)NCCCCN(C)S(N)(=O)=O)cc1 |
|---|
| InChI | InChI=1S/C29H38N4O6S/c1-32(40(30,37)38)17-7-6-16-31-26(34)19-33-25-18-22(29(35)36)12-15-24(25)27(20-8-4-3-5-9-20)28(33)21-10-13-23(39-2)14-11-21/h10-15,18,20H,3-9,16-17,19H2,1-2H3,(H,31,34)(H,35,36)(H2,30,37,38) |
|---|
| InChIKey | TWVHKMBYFCQJIO-UHFFFAOYSA-N |
|---|
| XLogP | 4.09 |
|---|
| TPSA | 143.96 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 570.71 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic 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 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid (CID 59549005) is 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)NCCCCN(C)S(N)(=O)=O)cc1.
What is the InChIKey of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is TWVHKMBYFCQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-32(40(30,37)38)17-7-6-16-31-26(34)19-33-25-18-22(29(35)36)12-15-24(25)27(20-8-4-3-5-9-20)28(33)21-10-13-23(39-2)14-11-21/h10-15,18,20H,3-9,16-17,19H2,1-2H3,(H,31,34)(H,35,36)(H2,30,37,38).
What are the key properties of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 570.71 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 59549005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).