5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole

C12H11FN2O — CID 117310743

IUPAC5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
SMILESCc1cc2cc(F)c(CN=C=O)cc2n1C
InChIInChI=1S/C12H11FN2O/c1-8-3-9-4-11(13)10(6-14-7-16)5-12(9)15(8)2/h3-5H,6H2,1-2H3
InChIKeyNPBNAVFOYKYOHZ-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.46
Rot. Bonds2

About 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole

5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole (PubChem CID 117310743) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole.

Molecular Properties

Compound Name5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
PubChem CID117310743
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
SMILESCc1cc2cc(F)c(CN=C=O)cc2n1C
InChIInChI=1S/C12H11FN2O/c1-8-3-9-4-11(13)10(6-14-7-16)5-12(9)15(8)2/h3-5H,6H2,1-2H3
InChIKeyNPBNAVFOYKYOHZ-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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Related Compounds

5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
CID 117292389
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
[1-(5-fluoro-1,2-dimethylindol-6-yl)cyclopentyl]methanamine
CID 117405392
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
3-(5-fluoro-1,2-dimethylindol-6-yl)-1-methylpyrazol-5-amine
CID 117399367
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole?
The IUPAC name of 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole (CID 117310743) is 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole.
What is the SMILES notation for 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole?
The canonical SMILES for 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole is Cc1cc2cc(F)c(CN=C=O)cc2n1C.
What is the InChIKey of 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole?
The InChIKey is NPBNAVFOYKYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-8-3-9-4-11(13)10(6-14-7-16)5-12(9)15(8)2/h3-5H,6H2,1-2H3.
What are the key properties of 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole?
5-fluoro-6-(isocyanatomethyl)-1,2-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 5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole is sourced from PubChem (CID 117310743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).