2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile

C24H16F2N4S — CID 87176051

IUPAC2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile
SMILESN#CCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H16F2N4S/c25-18-9-16(10-19(26)11-18)14-30-15-24(31-23-4-2-1-3-17(23)13-28)21-6-5-20(12-22(21)30)29-8-7-27/h1-6,9-12,15,29H,8,14H2
InChIKeyGRUPSIBGXGPYCV-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.93
Rot. Bonds6

About 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile

2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile (PubChem CID 87176051) has the molecular formula C24H16F2N4S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile
PubChem CID87176051
Molecular FormulaC24H16F2N4S
Molecular Weight430.48 g/mol
Exact Mass430.11
IUPAC Name2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile
SMILESN#CCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H16F2N4S/c25-18-9-16(10-19(26)11-18)14-30-15-24(31-23-4-2-1-3-17(23)13-28)21-6-5-20(12-22(21)30)29-8-7-27/h1-6,9-12,15,29H,8,14H2
InChIKeyGRUPSIBGXGPYCV-UHFFFAOYSA-N
XLogP5.93
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile (CID 87176051) is 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile is N#CCNc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile?
The InChIKey is GRUPSIBGXGPYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4S/c25-18-9-16(10-19(26)11-18)14-30-15-24(31-23-4-2-1-3-17(23)13-28)21-6-5-20(12-22(21)30)29-8-7-27/h1-6,9-12,15,29H,8,14H2.
What are the key properties of 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile?
2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile has a molecular weight of 430.48 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyanomethylamino)-1-[(3,5-difluorophenyl)methyl]indol-3-yl]sulfanylbenzonitrile is sourced from PubChem (CID 87176051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).