6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C30H32FN3O3 — CID 146486312

About 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486312) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 146486312
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
• SMILES: Cc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc4n[nH]c(C)c4cc32)ccc1F
• InChI: InChI=1S/C30H32FN3O3/c1-16-9-21(3-4-24(16)31)34-26-11-22-17(2)32-33-25(22)10-23(26)27(28(34)18-5-7-37-8-6-18)19-12-30(13-19)14-20(15-30)29(35)36/h3-4,9-11,18-20H,5-8,12-15H2,1-2H3,(H,32,33)(H,35,36)
• InChIKey: PZMMRINHNZRGMF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486312) is 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc4n[nH]c(C)c4cc32)ccc1F.

What is the InChIKey of 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?

The InChIKey is PZMMRINHNZRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-16-9-21(3-4-24(16)31)34-26-11-22-17(2)32-33-25(22)10-23(26)27(28(34)18-5-7-37-8-6-18)19-12-30(13-19)14-20(15-30)29(35)36/h3-4,9-11,18-20H,5-8,12-15H2,1-2H3,(H,32,33)(H,35,36).

What are the key properties of 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?

6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 501.60 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-fluoro-3-methylphenyl)-3-methyl-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).