About 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid
3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid (PubChem CID 156685671) has the molecular formula C35H24ClF3N2O4S
and a molecular weight of 661.10 g/mol. Its IUPAC name is 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid |
|---|
| PubChem CID | 156685671 |
|---|
| Molecular Formula | C35H24ClF3N2O4S |
|---|
| Molecular Weight | 661.10 g/mol |
|---|
| Exact Mass | 660.11 |
|---|
| IUPAC Name | 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid |
|---|
| SMILES | [C-]#[N+]C1=C(c2c(-c3cccc(-c4ccc(C(=O)O)cc4Cl)c3)n(S(=O)(=O)c3ccc(C(F)F)cc3)c3ccc(F)cc23)CCCC1 |
|---|
| InChI | InChI=1S/C35H24ClF3N2O4S/c1-40-30-8-3-2-7-27(30)32-28-19-24(37)12-16-31(28)41(46(44,45)25-13-9-20(10-14-25)34(38)39)33(32)22-6-4-5-21(17-22)26-15-11-23(35(42)43)18-29(26)36/h4-6,9-19,34H,2-3,7-8H2,(H,42,43) |
|---|
| InChIKey | RENINDUHHHZASV-UHFFFAOYSA-N |
|---|
| XLogP | 9.84 |
|---|
| TPSA | 80.73 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 661.10 |
| LogP ≤ 5 | 9.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]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 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid (CID 156685671) is 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid is [C-]#[N+]C1=C(c2c(-c3cccc(-c4ccc(C(=O)O)cc4Cl)c3)n(S(=O)(=O)c3ccc(C(F)F)cc3)c3ccc(F)cc23)CCCC1.
What is the InChIKey of 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid?
The InChIKey is RENINDUHHHZASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClF3N2O4S/c1-40-30-8-3-2-7-27(30)32-28-19-24(37)12-16-31(28)41(46(44,45)25-13-9-20(10-14-25)34(38)39)33(32)22-6-4-5-21(17-22)26-15-11-23(35(42)43)18-29(26)36/h4-6,9-19,34H,2-3,7-8H2,(H,42,43).
What are the key properties of 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid?
3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid has a molecular weight of 661.10 g/mol, XLogP of 9.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 156685671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).