4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C30H24FN3O2 — CID 158346579

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

4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 158346579) has the molecular formula C30H24FN3O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
• PubChem CID: 158346579
• Molecular Formula: C30H24FN3O2
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
• SMILES: N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2Cc2ccccc2F)C=NC4)CCC1
• InChI: InChI=1S/C30H24FN3O2/c31-25-5-2-1-4-21(25)18-34-26-15-23-17-33-16-22(23)14-24(26)27(19-6-8-20(9-7-19)29(35)36)28(34)30(12-13-32)10-3-11-30/h1-2,4-9,14-15,17H,3,10-12,16,18H2,(H,35,36)
• InChIKey: VLPABIOCIYEGPO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 158346579) is 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

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

The canonical SMILES for 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4c(cc3n2Cc2ccccc2F)C=NC4)CCC1.

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

The InChIKey is VLPABIOCIYEGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O2/c31-25-5-2-1-4-21(25)18-34-26-15-23-17-33-16-22(23)14-24(26)27(19-6-8-20(9-7-19)29(35)36)28(34)30(12-13-32)10-3-11-30/h1-2,4-9,14-15,17H,3,10-12,16,18H2,(H,35,36).

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

4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 477.54 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(cyanomethyl)cyclobutyl]-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 158346579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).