6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

C₃₀H₂₈FNO₃ — CID 159518001

About 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 159518001) has the molecular formula C₃₀H₂₈FNO₃ and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 159518001
• Molecular Formula: C₃₀H₂₈FNO₃
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.21
• IUPAC Name: 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
• SMILES: Cc1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1
• InChI: InChI=1S/C30H28FNO3/c1-18-2-4-22-11-19(3-5-21(22)10-18)17-32-9-8-24-26(31)7-6-25(28(24)32)27(33)12-20-13-30(14-20)15-23(16-30)29(34)35/h2-11,20,23H,12-17H2,1H3,(H,34,35)
• InChIKey: MBLJVGGHZDXKHY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid (CID 159518001) is 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is Cc1ccc2cc(Cn3ccc4c(F)ccc(C(=O)CC5CC6(C5)CC(C(=O)O)C6)c43)ccc2c1.

What is the InChIKey of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?

The InChIKey is MBLJVGGHZDXKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-18-2-4-22-11-19(3-5-21(22)10-18)17-32-9-8-24-26(31)7-6-25(28(24)32)27(33)12-20-13-30(14-20)15-23(16-30)29(34)35/h2-11,20,23H,12-17H2,1H3,(H,34,35).

What are the key properties of 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid?

6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-fluoro-1-[(6-methylnaphthalen-2-yl)methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 159518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159518001 — identifiers, structure, computed properties (public domain)

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