methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate

C18H16ClFN2O4S — CID 141163481

IUPACmethyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H16ClFN2O4S/c1-26-18(23)7-3-5-13-11-15-16(8-9-17(19)21-15)22(13)27(24,25)14-6-2-4-12(20)10-14/h2,4,6,8-11H,3,5,7H2,1H3
InChIKeyQVTCPQZBJIYGCH-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.56
Rot. Bonds6

About methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate

methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (PubChem CID 141163481) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
PubChem CID141163481
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Namemethyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H16ClFN2O4S/c1-26-18(23)7-3-5-13-11-15-16(8-9-17(19)21-15)22(13)27(24,25)14-6-2-4-12(20)10-14/h2,4,6,8-11H,3,5,7H2,1H3
InChIKeyQVTCPQZBJIYGCH-UHFFFAOYSA-N
XLogP3.56
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163498
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
methyl 4-[5-chloro-1-(4-pyrrolidin-1-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783940
methyl 4-[1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783994
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
methyl 4-[5-chloro-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783950
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
methyl 4-[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoate
CID 44600156
methyl 3-[5-chloro-1-(4-fluorophenyl)sulfonylindol-2-yl]propanoate
CID 68675545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate (CID 141163481) is methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is COC(=O)CCCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
The InChIKey is QVTCPQZBJIYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c1-26-18(23)7-3-5-13-11-15-16(8-9-17(19)21-15)22(13)27(24,25)14-6-2-4-12(20)10-14/h2,4,6,8-11H,3,5,7H2,1H3.
What are the key properties of methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate?
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate has a molecular weight of 410.85 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate is sourced from PubChem (CID 141163481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).