2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine

C21H25FN2O2S — CID 68698011

IUPAC2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)C(C)c1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12
InChIInChI=1S/C21H25FN2O2S/c1-4-21(3,13-23)14(2)17-9-6-10-18-20(17)19(12-24-18)27(25,26)16-8-5-7-15(22)11-16/h5-12,14,24H,4,13,23H2,1-3H3
InChIKeyPZOBWIXXZUJCJY-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.62
Rot. Bonds6

About 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine

2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine (PubChem CID 68698011) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine
PubChem CID68698011
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)C(C)c1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12
InChIInChI=1S/C21H25FN2O2S/c1-4-21(3,13-23)14(2)17-9-6-10-18-20(17)19(12-24-18)27(25,26)16-8-5-7-15(22)11-16/h5-12,14,24H,4,13,23H2,1-3H3
InChIKeyPZOBWIXXZUJCJY-UHFFFAOYSA-N
XLogP4.62
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine?
The IUPAC name of 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine (CID 68698011) is 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine?
The canonical SMILES for 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine is CCC(C)(CN)C(C)c1cccc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c12.
What is the InChIKey of 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine?
The InChIKey is PZOBWIXXZUJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-4-21(3,13-23)14(2)17-9-6-10-18-20(17)19(12-24-18)27(25,26)16-8-5-7-15(22)11-16/h5-12,14,24H,4,13,23H2,1-3H3.
What are the key properties of 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine?
2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine has a molecular weight of 388.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 68698011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).