2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine

C18H19FN2O2S — CID 10315621

IUPAC2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C18H19FN2O2S/c1-20(2)11-12-21-13-17(18-15(19)9-6-10-16(18)21)24(22,23)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyWJFNGQUHMDBPKS-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.17
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine

2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine (PubChem CID 10315621) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine
PubChem CID10315621
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2c(F)cccc21
InChIInChI=1S/C18H19FN2O2S/c1-20(2)11-12-21-13-17(18-15(19)9-6-10-16(18)21)24(22,23)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyWJFNGQUHMDBPKS-UHFFFAOYSA-N
XLogP3.17
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine (CID 10315621) is 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2c(F)cccc21.
What is the InChIKey of 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine?
The InChIKey is WJFNGQUHMDBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-20(2)11-12-21-13-17(18-15(19)9-6-10-16(18)21)24(22,23)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine?
2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine has a molecular weight of 346.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-4-fluoroindol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 10315621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).