6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile

C21H21F2N3OS — CID 143511226

IUPAC6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile
SMILESCCCSNc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H21F2N3OS/c1-3-11-28-25-15-7-5-14(6-8-15)20-18(13-24)17-10-9-16(27-21(22)23)12-19(17)26(20)4-2/h5-10,12,21,25H,3-4,11H2,1-2H3
InChIKeyGKUCCINYBCNVPS-UHFFFAOYSA-N
MW401.48 g/mol
LogP6.27
Rot. Bonds8

About 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile

6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile (PubChem CID 143511226) has the molecular formula C21H21F2N3OS and a molecular weight of 401.48 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile
PubChem CID143511226
Molecular FormulaC21H21F2N3OS
Molecular Weight401.48 g/mol
Exact Mass401.14
IUPAC Name6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile
SMILESCCCSNc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC)cc1
InChIInChI=1S/C21H21F2N3OS/c1-3-11-28-25-15-7-5-14(6-8-15)20-18(13-24)17-10-9-16(27-21(22)23)12-19(17)26(20)4-2/h5-10,12,21,25H,3-4,11H2,1-2H3
InChIKeyGKUCCINYBCNVPS-UHFFFAOYSA-N
XLogP6.27
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethoxy)-1-ethyl-2-(4-pyrrolidin-1-ylphenyl)indole-3-carbonitrile
CID 143184641
methylcyclopropane;propan-2-yl N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]carbamate
CID 143185522
ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 58694483
1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
CID 143511546
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
CID 59425419
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
CID 59430592
N-[4-[3-cyano-6-(difluoromethoxy)-1-methylindol-2-yl]phenyl]methanesulfonamide
CID 58694164
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-phenylpropanamide
CID 25051359
2-(4-aminophenyl)-1-ethyl-6-(2-methoxyethoxy)indole-3-carbonitrile
CID 59425879
N-[4-[3-amino-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]ethanesulfonamide
CID 70844173

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile (CID 143511226) is 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile is CCCSNc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC)cc1.
What is the InChIKey of 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile?
The InChIKey is GKUCCINYBCNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3OS/c1-3-11-28-25-15-7-5-14(6-8-15)20-18(13-24)17-10-9-16(27-21(22)23)12-19(17)26(20)4-2/h5-10,12,21,25H,3-4,11H2,1-2H3.
What are the key properties of 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile?
6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile has a molecular weight of 401.48 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-ethyl-2-[4-(propylsulfanylamino)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 143511226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).