methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

C20H19ClFN3O5S — CID 135072600

IUPACmethyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(CC(CC=O)NS(=O)(=O)c2ccc(F)cc2)c2nc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O5S/c1-30-19(27)10-13-11-25(20-17(13)6-7-18(21)23-20)12-15(8-9-26)24-31(28,29)16-4-2-14(22)3-5-16/h2-7,9,11,15,24H,8,10,12H2,1H3
InChIKeyWIXWUEHIWCNVLH-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.48
Rot. Bonds9

About methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate

methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (PubChem CID 135072600) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
PubChem CID135072600
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Namemethyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate
SMILESCOC(=O)Cc1cn(CC(CC=O)NS(=O)(=O)c2ccc(F)cc2)c2nc(Cl)ccc12
InChIInChI=1S/C20H19ClFN3O5S/c1-30-19(27)10-13-11-25(20-17(13)6-7-18(21)23-20)12-15(8-9-26)24-31(28,29)16-4-2-14(22)3-5-16/h2-7,9,11,15,24H,8,10,12H2,1H3
InChIKeyWIXWUEHIWCNVLH-UHFFFAOYSA-N
XLogP2.48
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate (CID 135072600) is methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is COC(=O)Cc1cn(CC(CC=O)NS(=O)(=O)c2ccc(F)cc2)c2nc(Cl)ccc12.
What is the InChIKey of methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
The InChIKey is WIXWUEHIWCNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-30-19(27)10-13-11-25(20-17(13)6-7-18(21)23-20)12-15(8-9-26)24-31(28,29)16-4-2-14(22)3-5-16/h2-7,9,11,15,24H,8,10,12H2,1H3.
What are the key properties of methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate?
methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate has a molecular weight of 467.91 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-1-[2-[(4-fluorophenyl)sulfonylamino]-4-oxobutyl]pyrrolo[2,3-b]pyridin-3-yl]acetate is sourced from PubChem (CID 135072600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).