4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

C27H23F3N2O3 — CID 168755136

About 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid

4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (PubChem CID 168755136) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
• PubChem CID: 168755136
• Molecular Formula: C27H23F3N2O3
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.17
• IUPAC Name: 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
• SMILES: Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3c(N)c(F)c(F)cc23)ccc1F
• InChI: InChI=1S/C27H23F3N2O3/c1-14-12-17(4-7-20(14)28)22-19-13-21(29)23(30)24(31)26(19)32(25(22)15-8-10-35-11-9-15)18-5-2-16(3-6-18)27(33)34/h2-7,12-13,15H,8-11,31H2,1H3,(H,33,34)
• InChIKey: ARSLAPDDNBPUOT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?

The IUPAC name of 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid (CID 168755136) is 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid.

What is the SMILES notation for 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?

The canonical SMILES for 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)O)cc3)c3c(N)c(F)c(F)cc23)ccc1F.

What is the InChIKey of 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?

The InChIKey is ARSLAPDDNBPUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-14-12-17(4-7-20(14)28)22-19-13-21(29)23(30)24(31)26(19)32(25(22)15-8-10-35-11-9-15)18-5-2-16(3-6-18)27(33)34/h2-7,12-13,15H,8-11,31H2,1H3,(H,33,34).

What are the key properties of 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid?

4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid has a molecular weight of 480.49 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid is sourced from PubChem (CID 168755136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).