[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C29H24FNO4 — CID 130273838

IUPAC[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1ccc(F)c2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C29H24FNO4/c1-18-8-2-4-11-20(18)22-15-16-24(30)26-23(28(31-27(22)26)35-29(32)33)13-7-17-34-25-14-6-10-19-9-3-5-12-21(19)25/h2-6,8-12,14-16,31H,7,13,17H2,1H3,(H,32,33)
InChIKeyCNAADRVSCBHELN-UHFFFAOYSA-N
MW469.51 g/mol
LogP7.50
Rot. Bonds7

About [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273838) has the molecular formula C29H24FNO4 and a molecular weight of 469.51 g/mol. Its IUPAC name is [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273838
Molecular FormulaC29H24FNO4
Molecular Weight469.51 g/mol
Exact Mass469.17
IUPAC Name[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1ccc(F)c2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C29H24FNO4/c1-18-8-2-4-11-20(18)22-15-16-24(30)26-23(28(31-27(22)26)35-29(32)33)13-7-17-34-25-14-6-10-19-9-3-5-12-21(19)25/h2-6,8-12,14-16,31H,7,13,17H2,1H3,(H,32,33)
InChIKeyCNAADRVSCBHELN-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 [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273838) is [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1ccc(F)c2c(CCCOc3cccc4ccccc34)c(OC(=O)O)[nH]c12.
What is the InChIKey of [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is CNAADRVSCBHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO4/c1-18-8-2-4-11-20(18)22-15-16-24(30)26-23(28(31-27(22)26)35-29(32)33)13-7-17-34-25-14-6-10-19-9-3-5-12-21(19)25/h2-6,8-12,14-16,31H,7,13,17H2,1H3,(H,32,33).
What are the key properties of [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-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 [4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).