3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate

C26H22FN3O3S — CID 171771319

IUPAC3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate
SMILESN#Cc1cccc(Oc2c(F)cc3[nH]ccc3c2SCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H22FN3O3S/c27-22-15-23-21(10-11-29-23)25(24(22)33-20-9-4-8-19(14-20)16-28)34-13-5-12-32-26(31)30-17-18-6-2-1-3-7-18/h1-4,6-11,14-15,29H,5,12-13,17H2,(H,30,31)
InChIKeyGFMWJLZDYHBIAR-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.38
Rot. Bonds9

About 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate

3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate (PubChem CID 171771319) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate.

Molecular Properties

Compound Name3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate
PubChem CID171771319
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate
SMILESN#Cc1cccc(Oc2c(F)cc3[nH]ccc3c2SCCCOC(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H22FN3O3S/c27-22-15-23-21(10-11-29-23)25(24(22)33-20-9-4-8-19(14-20)16-28)34-13-5-12-32-26(31)30-17-18-6-2-1-3-7-18/h1-4,6-11,14-15,29H,5,12-13,17H2,(H,30,31)
InChIKeyGFMWJLZDYHBIAR-UHFFFAOYSA-N
XLogP6.38
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[[5-(3-carbamimidoylphenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]ethyl]-N-methylcarbamate
CID 171771355
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402
methyl 5-benzyl-2-[2-fluoro-5-[(6-fluoro-4-methylsulfanyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazole-4-carboxylate
CID 167504417
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
N-benzyl-4-cyano-2,6-difluorobenzamide
CID 130162116
4-[3-(aminomethyl)phenoxy]-3,5-difluorobenzonitrile
CID 106485841
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
[(4-bromo-6-fluoro-1H-indol-5-yl)-(3-cyanophenyl)methyl] acetate
CID 171077967
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate?
The IUPAC name of 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate (CID 171771319) is 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate.
What is the SMILES notation for 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate?
The canonical SMILES for 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate is N#Cc1cccc(Oc2c(F)cc3[nH]ccc3c2SCCCOC(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate?
The InChIKey is GFMWJLZDYHBIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c27-22-15-23-21(10-11-29-23)25(24(22)33-20-9-4-8-19(14-20)16-28)34-13-5-12-32-26(31)30-17-18-6-2-1-3-7-18/h1-4,6-11,14-15,29H,5,12-13,17H2,(H,30,31).
What are the key properties of 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate?
3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate has a molecular weight of 475.55 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-cyanophenoxy)-6-fluoro-1H-indol-4-yl]sulfanyl]propyl N-benzylcarbamate is sourced from PubChem (CID 171771319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).