2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine

C19H20ClFN2O2S — CID 16660530

IUPAC2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c(CS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H20ClFN2O2S/c1-23(2)10-9-16-17-11-14(21)5-8-18(17)22-19(16)12-26(24,25)15-6-3-13(20)4-7-15/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyYWNDOWVHSNROCC-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine

2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 16660530) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID16660530
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC Name2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c(CS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C19H20ClFN2O2S/c1-23(2)10-9-16-17-11-14(21)5-8-18(17)22-19(16)12-26(24,25)15-6-3-13(20)4-7-15/h3-8,11,22H,9-10,12H2,1-2H3
InChIKeyYWNDOWVHSNROCC-UHFFFAOYSA-N
XLogP4.04
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine (CID 16660530) is 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1c(CS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is YWNDOWVHSNROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c1-23(2)10-9-16-17-11-14(21)5-8-18(17)22-19(16)12-26(24,25)15-6-3-13(20)4-7-15/h3-8,11,22H,9-10,12H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine?
2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 394.90 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)sulfonylmethyl]-5-fluoro-1H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 16660530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).