1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile

C19H10F2N2OS — CID 66885743

IUPAC1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)n(-c2ccc(O)c(F)c2F)c2ccccc12
InChIInChI=1S/C19H10F2N2OS/c20-17-15(5-6-16(24)18(17)21)23-14-4-2-1-3-12(14)13(9-22)19(23)11-7-8-25-10-11/h1-8,10,24H
InChIKeyITCCPUDKXVZNIU-UHFFFAOYSA-N
MW352.37 g/mol
LogP5.21
Rot. Bonds2

About 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile

1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile (PubChem CID 66885743) has the molecular formula C19H10F2N2OS and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile.

Molecular Properties

Compound Name1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile
PubChem CID66885743
Molecular FormulaC19H10F2N2OS
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile
SMILESN#Cc1c(-c2ccsc2)n(-c2ccc(O)c(F)c2F)c2ccccc12
InChIInChI=1S/C19H10F2N2OS/c20-17-15(5-6-16(24)18(17)21)23-14-4-2-1-3-12(14)13(9-22)19(23)11-7-8-25-10-11/h1-8,10,24H
InChIKeyITCCPUDKXVZNIU-UHFFFAOYSA-N
XLogP5.21
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile?
The IUPAC name of 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile (CID 66885743) is 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile.
What is the SMILES notation for 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile?
The canonical SMILES for 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile is N#Cc1c(-c2ccsc2)n(-c2ccc(O)c(F)c2F)c2ccccc12.
What is the InChIKey of 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile?
The InChIKey is ITCCPUDKXVZNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N2OS/c20-17-15(5-6-16(24)18(17)21)23-14-4-2-1-3-12(14)13(9-22)19(23)11-7-8-25-10-11/h1-8,10,24H.
What are the key properties of 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile?
1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-hydroxyphenyl)-2-thiophen-3-ylindole-3-carbonitrile is sourced from PubChem (CID 66885743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).