5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid

C26H23FN2O3S — CID 157293236

About 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid

5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid (PubChem CID 157293236) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
• PubChem CID: 157293236
• Molecular Formula: C26H23FN2O3S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)O)s2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
• InChI: InChI=1S/C26H23FN2O3S/c1-26(2,14-32-3)24-23(21-8-9-22(33-21)25(30)31)19-10-15-12-28-13-16(15)11-20(19)29(24)18-6-4-17(27)5-7-18/h4-11,13H,12,14H2,1-3H3,(H,30,31)
• InChIKey: BBAXBYSYDIXVIR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid (CID 157293236) is 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)s2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.

What is the InChIKey of 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?

The InChIKey is BBAXBYSYDIXVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-26(2,14-32-3)24-23(21-8-9-22(33-21)25(30)31)19-10-15-12-28-13-16(15)11-20(19)29(24)18-6-4-17(27)5-7-18/h4-11,13H,12,14H2,1-3H3,(H,30,31).

What are the key properties of 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid?

5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-fluorophenyl)-2-(1-methoxy-2-methylpropan-2-yl)-5H-pyrrolo[3,4-f]indol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 157293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).