methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate

C22H25FN2O5S — CID 58399165

IUPACmethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H25FN2O5S/c1-24(31(28,29)19-9-7-17(23)8-10-19)18(11-12-26)15-25-14-16(13-22(27)30-2)20-5-3-4-6-21(20)25/h3-10,14,18,26H,11-13,15H2,1-2H3/t18-/m1/s1
InChIKeyQWKGFTMDVXHWHJ-GOSISDBHSA-N
MW448.52 g/mol
LogP2.57
Rot. Bonds9

About methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate

methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate (PubChem CID 58399165) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate
PubChem CID58399165
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C22H25FN2O5S/c1-24(31(28,29)19-9-7-17(23)8-10-19)18(11-12-26)15-25-14-16(13-22(27)30-2)20-5-3-4-6-21(20)25/h3-10,14,18,26H,11-13,15H2,1-2H3/t18-/m1/s1
InChIKeyQWKGFTMDVXHWHJ-GOSISDBHSA-N
XLogP2.57
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate (CID 58399165) is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate is COC(=O)Cc1cn(C[C@@H](CCO)N(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate?
The InChIKey is QWKGFTMDVXHWHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-24(31(28,29)19-9-7-17(23)8-10-19)18(11-12-26)15-25-14-16(13-22(27)30-2)20-5-3-4-6-21(20)25/h3-10,14,18,26H,11-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate?
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate has a molecular weight of 448.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate is sourced from PubChem (CID 58399165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).