[3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

C₂₉H₂₄FNO₄ — CID 130273808

About [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273808) has the molecular formula C₂₉H₂₄FNO₄ and a molecular weight of 469.51 g/mol. Its IUPAC name is [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130273808
• Molecular Formula: C₂₉H₂₄FNO₄
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.17
• IUPAC Name: [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: Cc1ccccc1-c1cccc2c(CCCOc3cccc4cccc(F)c34)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C29H24FNO4/c1-18-8-2-3-11-20(18)21-12-6-13-22-23(28(31-27(21)22)35-29(32)33)14-7-17-34-25-16-5-10-19-9-4-15-24(30)26(19)25/h2-6,8-13,15-16,31H,7,14,17H2,1H3,(H,32,33)
• InChIKey: ILXRNKLCFKAVLV-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273808) is [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3cccc4cccc(F)c34)c(OC(=O)O)[nH]c12.

What is the InChIKey of [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is ILXRNKLCFKAVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO4/c1-18-8-2-3-11-20(18)21-12-6-13-22-23(28(31-27(21)22)35-29(32)33)14-7-17-34-25-16-5-10-19-9-4-15-24(30)26(19)25/h2-6,8-13,15-16,31H,7,14,17H2,1H3,(H,32,33).

What are the key properties of [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

[3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 469.51 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130273808 — identifiers, structure, computed properties (public domain)

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