[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

C29H24FNO4 — CID 130273932

IUPAC[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3ccc(F)c4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C29H24FNO4/c1-18-8-2-3-9-19(18)22-12-6-13-23-24(28(31-27(22)23)35-29(32)33)14-7-17-34-26-16-15-25(30)20-10-4-5-11-21(20)26/h2-6,8-13,15-16,31H,7,14,17H2,1H3,(H,32,33)
InChIKeyAHODRAIWAUAOHM-UHFFFAOYSA-N
MW469.51 g/mol
LogP7.50
Rot. Bonds7

About [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273932) has the molecular formula C29H24FNO4 and a molecular weight of 469.51 g/mol. Its IUPAC name is [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273932
Molecular FormulaC29H24FNO4
Molecular Weight469.51 g/mol
Exact Mass469.17
IUPAC Name[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3ccc(F)c4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C29H24FNO4/c1-18-8-2-3-9-19(18)22-12-6-13-23-24(28(31-27(22)23)35-29(32)33)14-7-17-34-26-16-15-25(30)20-10-4-5-11-21(20)26/h2-6,8-13,15-16,31H,7,14,17H2,1H3,(H,32,33)
InChIKeyAHODRAIWAUAOHM-UHFFFAOYSA-N
XLogP7.50
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273932) is [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3ccc(F)c4ccccc34)c(OC(=O)O)[nH]c12.
What is the InChIKey of [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is AHODRAIWAUAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO4/c1-18-8-2-3-9-19(18)22-12-6-13-23-24(28(31-27(22)23)35-29(32)33)14-7-17-34-26-16-15-25(30)20-10-4-5-11-21(20)26/h2-6,8-13,15-16,31H,7,14,17H2,1H3,(H,32,33).
What are the key properties of [3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
[3-[3-(4-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-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).