methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate

C17H10F2N2O3 — CID 176798897

IUPACmethyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2C(=O)OC)ccc1F
InChIInChI=1S/C17H10F2N2O3/c1-20-14-7-9(3-4-11(14)18)24-16-12(19)8-13-10(5-6-21-13)15(16)17(22)23-2/h3-8,21H,2H3
InChIKeyFAGAZZIBEFLLHE-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.58
Rot. Bonds3

About methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate

methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate (PubChem CID 176798897) has the molecular formula C17H10F2N2O3 and a molecular weight of 328.27 g/mol. Its IUPAC name is methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate
PubChem CID176798897
Molecular FormulaC17H10F2N2O3
Molecular Weight328.27 g/mol
Exact Mass328.07
IUPAC Namemethyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate
SMILES[C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2C(=O)OC)ccc1F
InChIInChI=1S/C17H10F2N2O3/c1-20-14-7-9(3-4-11(14)18)24-16-12(19)8-13-10(5-6-21-13)15(16)17(22)23-2/h3-8,21H,2H3
InChIKeyFAGAZZIBEFLLHE-UHFFFAOYSA-N
XLogP4.58
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate (CID 176798897) is methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate is [C-]#[N+]c1cc(Oc2c(F)cc3[nH]ccc3c2C(=O)OC)ccc1F.
What is the InChIKey of methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate?
The InChIKey is FAGAZZIBEFLLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O3/c1-20-14-7-9(3-4-11(14)18)24-16-12(19)8-13-10(5-6-21-13)15(16)17(22)23-2/h3-8,21H,2H3.
What are the key properties of methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate?
methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate has a molecular weight of 328.27 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-1H-indole-4-carboxylate is sourced from PubChem (CID 176798897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).