1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile

C20H12F2N2OS — CID 66897561

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile
SMILESCc1ccsc1-c1c(C#N)c2ccccc2n1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H12F2N2OS/c1-11-6-7-26-20(11)18-14(10-23)13-4-2-3-5-17(13)24(18)12-8-15(21)19(25)16(22)9-12/h2-9,25H,1H3
InChIKeyAPXXKMLNVXJNJH-UHFFFAOYSA-N
MW366.39 g/mol
LogP5.52
Rot. Bonds2

About 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile

1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile (PubChem CID 66897561) has the molecular formula C20H12F2N2OS and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile
PubChem CID66897561
Molecular FormulaC20H12F2N2OS
Molecular Weight366.39 g/mol
Exact Mass366.06
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile
SMILESCc1ccsc1-c1c(C#N)c2ccccc2n1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C20H12F2N2OS/c1-11-6-7-26-20(11)18-14(10-23)13-4-2-3-5-17(13)24(18)12-8-15(21)19(25)16(22)9-12/h2-9,25H,1H3
InChIKeyAPXXKMLNVXJNJH-UHFFFAOYSA-N
XLogP5.52
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile (CID 66897561) is 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile is Cc1ccsc1-c1c(C#N)c2ccccc2n1-c1cc(F)c(O)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile?
The InChIKey is APXXKMLNVXJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2OS/c1-11-6-7-26-20(11)18-14(10-23)13-4-2-3-5-17(13)24(18)12-8-15(21)19(25)16(22)9-12/h2-9,25H,1H3.
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile?
1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile has a molecular weight of 366.39 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)indole-3-carbonitrile is sourced from PubChem (CID 66897561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).