3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile

C21H19F4N3O — CID 87916611

IUPAC3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12
InChIInChI=1S/C21H19F4N3O/c22-20(23)21(24,25)13-29-17-5-1-3-14(9-17)11-27-8-7-16-12-28-19-15(10-26)4-2-6-18(16)19/h1-6,9,12,20,27-28H,7-8,11,13H2
InChIKeyQGWPMPLEYQJDDZ-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.65
Rot. Bonds9

About 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile

3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile (PubChem CID 87916611) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
PubChem CID87916611
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12
InChIInChI=1S/C21H19F4N3O/c22-20(23)21(24,25)13-29-17-5-1-3-14(9-17)11-27-8-7-16-12-28-19-15(10-26)4-2-6-18(16)19/h1-6,9,12,20,27-28H,7-8,11,13H2
InChIKeyQGWPMPLEYQJDDZ-UHFFFAOYSA-N
XLogP4.65
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602
3-[2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethyl]-1H-indole-6-carboxylic acid
CID 21071648
N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]-2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 87916652
2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
2-(1H-indol-3-yl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295021
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropyl)phenyl]methyl]ethanamine
CID 86612281
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
CID 4197247

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile?
The IUPAC name of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile (CID 87916611) is 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile is N#Cc1cccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c12.
What is the InChIKey of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile?
The InChIKey is QGWPMPLEYQJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c22-20(23)21(24,25)13-29-17-5-1-3-14(9-17)11-27-8-7-16-12-28-19-15(10-26)4-2-6-18(16)19/h1-6,9,12,20,27-28H,7-8,11,13H2.
What are the key properties of 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile?
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile has a molecular weight of 405.40 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile is sourced from PubChem (CID 87916611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).