[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

C29H18F7NO4 — CID 130275679

About [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130275679) has the molecular formula C29H18F7NO4 and a molecular weight of 577.45 g/mol. Its IUPAC name is [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130275679
• Molecular Formula: C29H18F7NO4
• Molecular Weight: 577.45 g/mol
• Exact Mass: 577.11
• IUPAC Name: [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: Cc1ccccc1-c1cccc2c(CCCOc3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C29H18F7NO4/c1-12-6-2-3-7-13(12)14-8-4-9-15-16(28(37-26(14)15)41-29(38)39)10-5-11-40-27-18-17(20(31)24(35)25(27)36)19(30)22(33)23(34)21(18)32/h2-4,6-9,37H,5,10-11H2,1H3,(H,38,39)
• InChIKey: SDEQPQLZLVHLHQ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 71.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130275679) is [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(OC(=O)O)[nH]c12.

What is the InChIKey of [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is SDEQPQLZLVHLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F7NO4/c1-12-6-2-3-7-13(12)14-8-4-9-15-16(28(37-26(14)15)41-29(38)39)10-5-11-40-27-18-17(20(31)24(35)25(27)36)19(30)22(33)23(34)21(18)32/h2-4,6-9,37H,5,10-11H2,1H3,(H,38,39).

What are the key properties of [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?

[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 577.45 g/mol, XLogP of 8.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).