[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide

C24H16F2N4S — CID 87176050

IUPAC[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide
SMILESCN(C#N)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H16F2N4S/c1-29(15-28)20-6-7-21-22(11-20)30(13-16-8-18(25)10-19(26)9-16)14-24(21)31-23-5-3-2-4-17(23)12-27/h2-11,14H,13H2,1H3
InChIKeyFTGKBKBMZGRBPM-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.91
Rot. Bonds5

About [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide

[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide (PubChem CID 87176050) has the molecular formula C24H16F2N4S and a molecular weight of 430.48 g/mol. Its IUPAC name is [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide.

Molecular Properties

Compound Name[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide
PubChem CID87176050
Molecular FormulaC24H16F2N4S
Molecular Weight430.48 g/mol
Exact Mass430.11
IUPAC Name[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide
SMILESCN(C#N)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C24H16F2N4S/c1-29(15-28)20-6-7-21-22(11-20)30(13-16-8-18(25)10-19(26)9-16)14-24(21)31-23-5-3-2-4-17(23)12-27/h2-11,14H,13H2,1H3
InChIKeyFTGKBKBMZGRBPM-UHFFFAOYSA-N
XLogP5.91
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-((4-fluorobenzyl)thio)-1-methyl-1H-indole
CID 4296703
6-Fluoro-3-(6-fluoro-1-methylindol-3-yl)sulfanyl-1-methylindole
CID 138983612
(E)-1-(1-benzyl-5-fluoro-4-phenylsulfanylindol-3-yl)-N-methoxyethanimine
CID 139188116
(1-Benzylindol-3-yl) thiocyanate
CID 15535644
1-Benzyl-3-phenylsulfanylindole
CID 91213212
1-[2-[(5-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11197354
1-[2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11255049
1-[5-fluoro-2-(1-methylindol-3-yl)sulfanylphenyl]-N-methylmethanamine
CID 11312629
1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11370048
[1-(3,5-Difluoro-benzyl)-3-(2-nitro-phenylsulfanyl)-1H-indol-6-ylamino]-acetonitrile
CID 11518048
2-[1-[(3,5-Difluorophenyl)methyl]-6-(methylamino)indol-3-yl]sulfanylbenzonitrile
CID 11647122
2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 15979613

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide?
The IUPAC name of [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide (CID 87176050) is [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide.
What is the SMILES notation for [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide?
The canonical SMILES for [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide is CN(C#N)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide?
The InChIKey is FTGKBKBMZGRBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4S/c1-29(15-28)20-6-7-21-22(11-20)30(13-16-8-18(25)10-19(26)9-16)14-24(21)31-23-5-3-2-4-17(23)12-27/h2-11,14H,13H2,1H3.
What are the key properties of [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide?
[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide has a molecular weight of 430.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-methylcyanamide is sourced from PubChem (CID 87176050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).