4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile

C14H7BrFN3S — CID 171077193

IUPAC4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2c(F)cc3[nH]ccc3c2Br)ccn1
InChIInChI=1S/C14H7BrFN3S/c15-13-10-2-4-19-12(10)6-11(16)14(13)20-9-1-3-18-8(5-9)7-17/h1-6,19H
InChIKeyPAVLAEVXUWPNPY-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.49
Rot. Bonds2

About 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile

4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile (PubChem CID 171077193) has the molecular formula C14H7BrFN3S and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile
PubChem CID171077193
Molecular FormulaC14H7BrFN3S
Molecular Weight348.20 g/mol
Exact Mass346.95
IUPAC Name4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(Sc2c(F)cc3[nH]ccc3c2Br)ccn1
InChIInChI=1S/C14H7BrFN3S/c15-13-10-2-4-19-12(10)6-11(16)14(13)20-9-1-3-18-8(5-9)7-17/h1-6,19H
InChIKeyPAVLAEVXUWPNPY-UHFFFAOYSA-N
XLogP4.49
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile (CID 171077193) is 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile is N#Cc1cc(Sc2c(F)cc3[nH]ccc3c2Br)ccn1.
What is the InChIKey of 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile?
The InChIKey is PAVLAEVXUWPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3S/c15-13-10-2-4-19-12(10)6-11(16)14(13)20-9-1-3-18-8(5-9)7-17/h1-6,19H.
What are the key properties of 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile?
4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile has a molecular weight of 348.20 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-6-fluoro-1H-indol-5-yl)sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 171077193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).