methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

C20H22FN3O5S — CID 86655914

IUPACmethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C20H22FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9,12,16,23,25H,8,10-11,13H2,1H3/t16-/m1/s1
InChIKeyZLESZMWGJTVONF-MRXNPFEDSA-N
MW435.48 g/mol
LogP1.62
Rot. Bonds9

About methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 86655914) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID86655914
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Namemethyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(C[C@@H](CCO)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12
InChIInChI=1S/C20H22FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9,12,16,23,25H,8,10-11,13H2,1H3/t16-/m1/s1
InChIKeyZLESZMWGJTVONF-MRXNPFEDSA-N
XLogP1.62
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[3,2-b]pyridin-3-yl]acetate
CID 135061313
2-[1-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)sulfonylamino]butyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 67319384
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]indol-3-yl]acetate
CID 58399165
2-[1-[(2R)-2-[(4-fluorophenyl)sulfonyl-methylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 67320150
methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate
CID 66416051
N-[4-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethylsulfamoyl]phenyl]acetamide
CID 53144886
3-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzenesulfonamide
CID 53144909
3-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropanamide
CID 66414687
N-(2,4-difluorophenyl)-2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53144316
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
2-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]-N-pentan-3-ylacetamide
CID 66415870
2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-N-propan-2-ylacetamide
CID 53144495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (CID 86655914) is methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1cn(C[C@@H](CCO)NS(=O)(=O)c2ccc(F)cc2)c2ncccc12.
What is the InChIKey of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is ZLESZMWGJTVONF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-29-19(26)11-14-12-24(20-18(14)3-2-9-22-20)13-16(8-10-25)23-30(27,28)17-6-4-15(21)5-7-17/h2-7,9,12,16,23,25H,8,10-11,13H2,1H3/t16-/m1/s1.
What are the key properties of methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 435.48 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2R)-2-[(4-fluorophenyl)sulfonylamino]-4-hydroxybutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 86655914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).