2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C26H20F2N2O2 — CID 158543430

About 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158543430) has the molecular formula C26H20F2N2O2 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
• PubChem CID: 158543430
• Molecular Formula: C26H20F2N2O2
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.15
• IUPAC Name: 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
• SMILES: CC(C)c1c(-c2cccc(C(=O)O)c2F)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
• InChI: InChI=1S/C26H20F2N2O2/c1-14(2)25-23(19-4-3-5-20(24(19)28)26(31)32)21-10-15-12-29-13-16(15)11-22(21)30(25)18-8-6-17(27)7-9-18/h3-11,13-14H,12H2,1-2H3,(H,31,32)
• InChIKey: HOUSUTTXAOPEME-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?

The IUPAC name of 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158543430) is 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

What is the SMILES notation for 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?

The canonical SMILES for 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CC(C)c1c(-c2cccc(C(=O)O)c2F)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.

What is the InChIKey of 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?

The InChIKey is HOUSUTTXAOPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O2/c1-14(2)25-23(19-4-3-5-20(24(19)28)26(31)32)21-10-15-12-29-13-16(15)11-22(21)30(25)18-8-6-17(27)7-9-18/h3-11,13-14H,12H2,1-2H3,(H,31,32).

What are the key properties of 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?

2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 430.45 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158543430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).