2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

C26H21ClF6N2O3S — CID 42633224

IUPAC2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)n1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C26H21ClF6N2O3S/c27-22-12-20(5-7-23(22)29)39(36,37)35-14-17(21-6-4-18(28)11-24(21)35)8-9-34-13-16-2-1-3-19(10-16)38-15-26(32,33)25(30)31/h1-7,10-12,14,25,34H,8-9,13,15H2
InChIKeyHERLLFWIHKJPQF-UHFFFAOYSA-N
MW590.97 g/mol
LogP6.42
Rot. Bonds11

About 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine

2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (PubChem CID 42633224) has the molecular formula C26H21ClF6N2O3S and a molecular weight of 590.97 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
PubChem CID42633224
Molecular FormulaC26H21ClF6N2O3S
Molecular Weight590.97 g/mol
Exact Mass590.09
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)n1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21
InChIInChI=1S/C26H21ClF6N2O3S/c27-22-12-20(5-7-23(22)29)39(36,37)35-14-17(21-6-4-18(28)11-24(21)35)8-9-34-13-16-2-1-3-19(10-16)38-15-26(32,33)25(30)31/h1-7,10-12,14,25,34H,8-9,13,15H2
InChIKeyHERLLFWIHKJPQF-UHFFFAOYSA-N
XLogP6.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
CID 87152642
CID 87152642
2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526596
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526589
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
CID 141399468
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-(4-chlorophenyl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17208490
4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine (CID 42633224) is 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is O=S(=O)(c1ccc(F)c(Cl)c1)n1cc(CCNCc2cccc(OCC(F)(F)C(F)F)c2)c2ccc(F)cc21.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
The InChIKey is HERLLFWIHKJPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF6N2O3S/c27-22-12-20(5-7-23(22)29)39(36,37)35-14-17(21-6-4-18(28)11-24(21)35)8-9-34-13-16-2-1-3-19(10-16)38-15-26(32,33)25(30)31/h1-7,10-12,14,25,34H,8-9,13,15H2.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine?
2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine has a molecular weight of 590.97 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 42633224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).