2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile

C23H16F2N4O2S — CID 11518048

IUPAC2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile
SMILESN#CCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H16F2N4O2S/c24-16-9-15(10-17(25)11-16)13-28-14-23(32-22-4-2-1-3-20(22)29(30)31)19-6-5-18(12-21(19)28)27-8-7-26/h1-6,9-12,14,27H,8,13H2
InChIKeyVGYVEJBRPJPPGJ-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.96
Rot. Bonds7

About 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile

2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile (PubChem CID 11518048) has the molecular formula C23H16F2N4O2S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile
PubChem CID11518048
Molecular FormulaC23H16F2N4O2S
Molecular Weight450.47 g/mol
Exact Mass450.10
IUPAC Name2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile
SMILESN#CCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H16F2N4O2S/c24-16-9-15(10-17(25)11-16)13-28-14-23(32-22-4-2-1-3-20(22)29(30)31)19-6-5-18(12-21(19)28)27-8-7-26/h1-6,9-12,14,27H,8,13H2
InChIKeyVGYVEJBRPJPPGJ-UHFFFAOYSA-N
XLogP5.96
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3643428
3-(2,4-dinitrophenyl)sulfanyl-1H-indole
CID 85980692
1-methyl-3-{[(4-nitrophenyl)methyl]sulfanyl}-1H-indole
CID 4089225
(E)-2-(4-aminophenyl)sulfonyl-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 177638849
3-(benzenesulfonyl)-6-nitro-1H-indole
CID 13359966
6-nitro-3-phenylsulfanyl-1H-indole
CID 138969834
N-[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]-2-fluoroacetamide
CID 10390014
1-[(3,5-difluorophenyl)methyl]-N-(2-methoxyethyl)-3-(2-nitrophenyl)sulfanylindol-6-amine
CID 11547282
1-[[1-[(3,5-Difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]propan-2-one
CID 11590843
2-[[1-[(3,5-Difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
2-[1-[(3,5-Difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
CID 11647122
[1-[(3,5-Difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 11654775

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile (CID 11518048) is 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile is N#CCNc1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile?
The InChIKey is VGYVEJBRPJPPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2S/c24-16-9-15(10-17(25)11-16)13-28-14-23(32-22-4-2-1-3-20(22)29(30)31)19-6-5-18(12-21(19)28)27-8-7-26/h1-6,9-12,14,27H,8,13H2.
What are the key properties of 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile?
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile has a molecular weight of 450.47 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]acetonitrile is sourced from PubChem (CID 11518048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).