1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea

C29H25ClFN3O3 — CID 123517639

About 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea

1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea (PubChem CID 123517639) has the molecular formula C29H25ClFN3O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea
• PubChem CID: 123517639
• Molecular Formula: C29H25ClFN3O3
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.16
• IUPAC Name: 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(O)cc2)c2c(O)c(F)cc(-c3ccc(Cl)cc3)c21
• InChI: InChI=1S/C29H25ClFN3O3/c1-29(2)16-34(26-25(29)21(15-22(31)27(26)36)17-7-9-18(30)10-8-17)24-6-4-3-5-23(24)33-28(37)32-19-11-13-20(35)14-12-19/h3-15,35-36H,16H2,1-2H3,(H2,32,33,37)
• InChIKey: PPLDVBDXLOTZFD-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea?

The IUPAC name of 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea (CID 123517639) is 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea.

What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea?

The canonical SMILES for 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(O)cc2)c2c(O)c(F)cc(-c3ccc(Cl)cc3)c21.

What is the InChIKey of 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea?

The InChIKey is PPLDVBDXLOTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3/c1-29(2)16-34(26-25(29)21(15-22(31)27(26)36)17-7-9-18(30)10-8-17)24-6-4-3-5-23(24)33-28(37)32-19-11-13-20(35)14-12-19/h3-15,35-36H,16H2,1-2H3,(H2,32,33,37).

What are the key properties of 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea?

1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea has a molecular weight of 517.99 g/mol, XLogP of 7.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chlorophenyl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 123517639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).