3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C33H22F4N2O4 — CID 146000747

About 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000747) has the molecular formula C33H22F4N2O4 and a molecular weight of 586.54 g/mol. Its IUPAC name is 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
• PubChem CID: 146000747
• Molecular Formula: C33H22F4N2O4
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.15
• IUPAC Name: 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
• SMILES: O=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1
• InChI: InChI=1S/C33H22F4N2O4/c34-28-14-21(13-27(15-28)31(40)41)19-39-11-9-23-5-7-25(17-30(23)39)24-6-4-22-8-10-38(29(22)16-24)18-20-2-1-3-26(12-20)32(42)43-33(35,36)37/h1-17H,18-19H2,(H,40,41)
• InChIKey: KDYTWERDQRTOBQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 73.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000747) is 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1.

What is the InChIKey of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?

The InChIKey is KDYTWERDQRTOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4N2O4/c34-28-14-21(13-27(15-28)31(40)41)19-39-11-9-23-5-7-25(17-30(23)39)24-6-4-22-8-10-38(29(22)16-24)18-20-2-1-3-26(12-20)32(42)43-33(35,36)37/h1-17H,18-19H2,(H,40,41).

What are the key properties of 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?

3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 586.54 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[[6-[1-[[3-(trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).