N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine

C21H21F5N2OS — CID 168986982

IUPACN-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine
SMILESCC(F)(F)CCSNc1c[nH]c2ccc(CCOc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C21H21F5N2OS/c1-20(22,23)9-11-30-28-19-13-27-18-7-2-14(12-17(18)19)8-10-29-16-5-3-15(4-6-16)21(24,25)26/h2-7,12-13,27-28H,8-11H2,1H3
InChIKeyYUAHBPVEZPUMJQ-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.91
Rot. Bonds9

About N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine

N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine (PubChem CID 168986982) has the molecular formula C21H21F5N2OS and a molecular weight of 444.47 g/mol. Its IUPAC name is N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine.

Molecular Properties

Compound NameN-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine
PubChem CID168986982
Molecular FormulaC21H21F5N2OS
Molecular Weight444.47 g/mol
Exact Mass444.13
IUPAC NameN-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine
SMILESCC(F)(F)CCSNc1c[nH]c2ccc(CCOc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C21H21F5N2OS/c1-20(22,23)9-11-30-28-19-13-27-18-7-2-14(12-17(18)19)8-10-29-16-5-3-15(4-6-16)21(24,25)26/h2-7,12-13,27-28H,8-11H2,1H3
InChIKeyYUAHBPVEZPUMJQ-UHFFFAOYSA-N
XLogP6.91
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
CID 167467793
N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclobutanecarboxamide
CID 167467692
5-[2-(4-chlorophenoxy)ethyl]-N-methyl-1H-indol-3-amine
CID 167467779
5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-amine;hydrochloride
CID 167468068
3-methyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]cyclobutane-1-carboxamide
CID 167467588
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]-1,3-thiazole-4-carboxamide
CID 168986829
N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]-1,3-thiazole-5-carboxamide
CID 168986715
1-(2,2,2-trifluoroethyl)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468292
2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide
CID 167467986
1-(2,2-difluoroethyl)-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]azetidine-3-carboxamide
CID 167468236
N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 167467575

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine?
The IUPAC name of N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine (CID 168986982) is N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine.
What is the SMILES notation for N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine?
The canonical SMILES for N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine is CC(F)(F)CCSNc1c[nH]c2ccc(CCOc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine?
The InChIKey is YUAHBPVEZPUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N2OS/c1-20(22,23)9-11-30-28-19-13-27-18-7-2-14(12-17(18)19)8-10-29-16-5-3-15(4-6-16)21(24,25)26/h2-7,12-13,27-28H,8-11H2,1H3.
What are the key properties of N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine?
N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine has a molecular weight of 444.47 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutylsulfanyl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-amine is sourced from PubChem (CID 168986982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).