6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole

C16H10F2N2S — CID 176852479

IUPAC6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole
SMILES[C-]#[N+]c1cc(Sc2c(F)cc3[nH]ccc3c2C)ccc1F
InChIInChI=1S/C16H10F2N2S/c1-9-11-5-6-20-14(11)8-13(18)16(9)21-10-3-4-12(17)15(7-10)19-2/h3-8,20H,1H3
InChIKeyOCLCSLNIEPXTQU-UHFFFAOYSA-N
MW300.33 g/mol
LogP5.46
Rot. Bonds2

About 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole

6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole (PubChem CID 176852479) has the molecular formula C16H10F2N2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole.

Molecular Properties

Compound Name6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole
PubChem CID176852479
Molecular FormulaC16H10F2N2S
Molecular Weight300.33 g/mol
Exact Mass300.05
IUPAC Name6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole
SMILES[C-]#[N+]c1cc(Sc2c(F)cc3[nH]ccc3c2C)ccc1F
InChIInChI=1S/C16H10F2N2S/c1-9-11-5-6-20-14(11)8-13(18)16(9)21-10-3-4-12(17)15(7-10)19-2/h3-8,20H,1H3
InChIKeyOCLCSLNIEPXTQU-UHFFFAOYSA-N
XLogP5.46
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole?
The IUPAC name of 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole (CID 176852479) is 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole.
What is the SMILES notation for 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole?
The canonical SMILES for 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole is [C-]#[N+]c1cc(Sc2c(F)cc3[nH]ccc3c2C)ccc1F.
What is the InChIKey of 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole?
The InChIKey is OCLCSLNIEPXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2S/c1-9-11-5-6-20-14(11)8-13(18)16(9)21-10-3-4-12(17)15(7-10)19-2/h3-8,20H,1H3.
What are the key properties of 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole?
6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole has a molecular weight of 300.33 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(4-fluoro-3-isocyanophenyl)sulfanyl-4-methyl-1H-indole is sourced from PubChem (CID 176852479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).