About 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid
4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176771345) has the molecular formula C35H28FN3O3S
and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid |
|---|
| PubChem CID | 176771345 |
|---|
| Molecular Formula | C35H28FN3O3S |
|---|
| Molecular Weight | 589.69 g/mol |
|---|
| Exact Mass | 589.18 |
|---|
| IUPAC Name | 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid |
|---|
| SMILES | [C-]#[N+]c1ccc(Sc2cn(C(C)C)c3cc(-c4ccc(F)cc4)cc(C(=O)NC4(c5ccc(C(=O)O)cc5)CC4)c23)cc1 |
|---|
| InChI | InChI=1S/C35H28FN3O3S/c1-21(2)39-20-31(43-28-14-12-27(37-3)13-15-28)32-29(18-24(19-30(32)39)22-6-10-26(36)11-7-22)33(40)38-35(16-17-35)25-8-4-23(5-9-25)34(41)42/h4-15,18-21H,16-17H2,1-2H3,(H,38,40)(H,41,42) |
|---|
| InChIKey | JXXDGFPLAYNBLR-UHFFFAOYSA-N |
|---|
| XLogP | 8.85 |
|---|
| TPSA | 75.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 589.69 |
| LogP ≤ 5 | 8.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic 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 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 176771345) is 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid is [C-]#[N+]c1ccc(Sc2cn(C(C)C)c3cc(-c4ccc(F)cc4)cc(C(=O)NC4(c5ccc(C(=O)O)cc5)CC4)c23)cc1.
What is the InChIKey of 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is JXXDGFPLAYNBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN3O3S/c1-21(2)39-20-31(43-28-14-12-27(37-3)13-15-28)32-29(18-24(19-30(32)39)22-6-10-26(36)11-7-22)33(40)38-35(16-17-35)25-8-4-23(5-9-25)34(41)42/h4-15,18-21H,16-17H2,1-2H3,(H,38,40)(H,41,42).
What are the key properties of 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 589.69 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(4-fluorophenyl)-3-(4-isocyanophenyl)sulfanyl-1-propan-2-ylindole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176771345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).