7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole

C12H11FN2O — CID 117310745

IUPAC7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
SMILESCc1cn(C)c2c(F)cc(CN=C=O)cc12
InChIInChI=1S/C12H11FN2O/c1-8-6-15(2)12-10(8)3-9(4-11(12)13)5-14-7-16/h3-4,6H,5H2,1-2H3
InChIKeyHIZFMFXQMNMWER-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.46
Rot. Bonds2

About 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole

7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole (PubChem CID 117310745) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole.

Molecular Properties

Compound Name7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
PubChem CID117310745
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
SMILESCc1cn(C)c2c(F)cc(CN=C=O)cc12
InChIInChI=1S/C12H11FN2O/c1-8-6-15(2)12-10(8)3-9(4-11(12)13)5-14-7-16/h3-4,6H,5H2,1-2H3
InChIKeyHIZFMFXQMNMWER-UHFFFAOYSA-N
XLogP2.46
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole?
The IUPAC name of 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole (CID 117310745) is 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole.
What is the SMILES notation for 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole?
The canonical SMILES for 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole is Cc1cn(C)c2c(F)cc(CN=C=O)cc12.
What is the InChIKey of 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole?
The InChIKey is HIZFMFXQMNMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8-6-15(2)12-10(8)3-9(4-11(12)13)5-14-7-16/h3-4,6H,5H2,1-2H3.
What are the key properties of 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole?
7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole has a molecular weight of 218.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole is sourced from PubChem (CID 117310745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).