5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid

C30H36FN3O3 — CID 175358430

About 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid

5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid (PubChem CID 175358430) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid
• PubChem CID: 175358430
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid
• SMILES: CC(C)c1c(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc2n1CC(C)(C)CCC(=O)O
• InChI: InChI=1S/C30H36FN3O3/c1-18(2)27-26(19-8-10-21(31)11-9-19)22-14-20-16-32-34(28(37)29(3,4)5)23(20)15-24(22)33(27)17-30(6,7)13-12-25(35)36/h8-11,14-16,18H,12-13,17H2,1-7H3,(H,35,36)
• InChIKey: SFWWDJJVQLDNDM-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 77.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid?

The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid (CID 175358430) is 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid.

What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid?

The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid is CC(C)c1c(-c2ccc(F)cc2)c2cc3cnn(C(=O)C(C)(C)C)c3cc2n1CC(C)(C)CCC(=O)O.

What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid?

The InChIKey is SFWWDJJVQLDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-18(2)27-26(19-8-10-21(31)11-9-19)22-14-20-16-32-34(28(37)29(3,4)5)23(20)15-24(22)33(27)17-30(6,7)13-12-25(35)36/h8-11,14-16,18H,12-13,17H2,1-7H3,(H,35,36).

What are the key properties of 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid?

5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid has a molecular weight of 505.63 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[3,2-f]indazol-7-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 175358430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).