N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

C20H23FN2O3S — CID 1262292

IUPACN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(C)cc1C
InChIInChI=1S/C20H23FN2O3S/c1-12-9-13(2)20(11-19(12)26-4)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)10-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3
InChIKeyWKJRQHJHDPQEKN-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide

N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (PubChem CID 1262292) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
PubChem CID1262292
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC NameN-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(C)cc1C
InChIInChI=1S/C20H23FN2O3S/c1-12-9-13(2)20(11-19(12)26-4)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)10-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3
InChIKeyWKJRQHJHDPQEKN-UHFFFAOYSA-N
XLogP3.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide (CID 1262292) is N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide is COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(F)cc23)c(C)cc1C.
What is the InChIKey of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
The InChIKey is WKJRQHJHDPQEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-12-9-13(2)20(11-19(12)26-4)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)10-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3.
What are the key properties of N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide?
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide has a molecular weight of 390.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-methoxy-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1262292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).