5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole

C11H9FN2O — CID 117292389

IUPAC5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
SMILESCc1cc2cc(F)c(CN=C=O)cc2[nH]1
InChIInChI=1S/C11H9FN2O/c1-7-2-8-3-10(12)9(5-13-6-15)4-11(8)14-7/h2-4,14H,5H2,1H3
InChIKeyARDXJMHSOZOGOA-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.45
Rot. Bonds2

About 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole

5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole (PubChem CID 117292389) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole.

Molecular Properties

Compound Name5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
PubChem CID117292389
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
SMILESCc1cc2cc(F)c(CN=C=O)cc2[nH]1
InChIInChI=1S/C11H9FN2O/c1-7-2-8-3-10(12)9(5-13-6-15)4-11(8)14-7/h2-4,14H,5H2,1H3
InChIKeyARDXJMHSOZOGOA-UHFFFAOYSA-N
XLogP2.45
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2,6-dimethyl-1H-indole
CID 130063636
5-fluoro-6-(isocyanatomethyl)-1,2-dimethylindole
CID 117310743
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
6-chloro-5-fluoro-2-methyl-1H-indole
CID 130063681
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
5-fluoro-2-methyl-6-(piperidin-2-ylmethyl)-1H-indole
CID 117368408
6-(difluoromethyl)-5-fluoro-2-methyl-1H-indole
CID 166888935
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
5-fluoro-6-methoxy-2-methyl-1H-indole;methyl formate
CID 144996572
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
CID 117364309
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole?
The IUPAC name of 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole (CID 117292389) is 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole.
What is the SMILES notation for 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole?
The canonical SMILES for 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole is Cc1cc2cc(F)c(CN=C=O)cc2[nH]1.
What is the InChIKey of 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole?
The InChIKey is ARDXJMHSOZOGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O/c1-7-2-8-3-10(12)9(5-13-6-15)4-11(8)14-7/h2-4,14H,5H2,1H3.
What are the key properties of 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole?
5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole has a molecular weight of 204.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole is sourced from PubChem (CID 117292389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).