2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine

C18H18F2N2O2S — CID 10133373

IUPAC2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine
SMILESCc1c(CCN)c2cc(S(=O)(=O)c3cc(F)cc([19F])c3)ccc2n1C
InChIInChI=1S/C18H18F2N2O2S/c1-11-16(5-6-21)17-10-14(3-4-18(17)22(11)2)25(23,24)15-8-12(19)7-13(20)9-15/h3-4,7-10H,5-6,21H2,1-2H3/i19+0
InChIKeyRQBLNPUMXBCFNO-VGMNFMIGSA-N
MW364.42 g/mol
LogP3.10
Rot. Bonds4

About 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine

2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine (PubChem CID 10133373) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine
PubChem CID10133373
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine
SMILESCc1c(CCN)c2cc(S(=O)(=O)c3cc(F)cc([19F])c3)ccc2n1C
InChIInChI=1S/C18H18F2N2O2S/c1-11-16(5-6-21)17-10-14(3-4-18(17)22(11)2)25(23,24)15-8-12(19)7-13(20)9-15/h3-4,7-10H,5-6,21H2,1-2H3/i19+0
InChIKeyRQBLNPUMXBCFNO-VGMNFMIGSA-N
XLogP3.10
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine?
The IUPAC name of 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine (CID 10133373) is 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine is Cc1c(CCN)c2cc(S(=O)(=O)c3cc(F)cc([19F])c3)ccc2n1C.
What is the InChIKey of 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine?
The InChIKey is RQBLNPUMXBCFNO-VGMNFMIGSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-11-16(5-6-21)17-10-14(3-4-18(17)22(11)2)25(23,24)15-8-12(19)7-13(20)9-15/h3-4,7-10H,5-6,21H2,1-2H3/i19+0.
What are the key properties of 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine?
2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine has a molecular weight of 364.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine is sourced from PubChem (CID 10133373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).