methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate

C28H24F2N2O4S — CID 67229423

IUPACmethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C28H24F2N2O4S/c1-36-28(33)23-12-11-19(15-25(23)30)24(13-18-7-5-6-8-18)26-16-20-14-21(29)17-31-27(20)32(26)37(34,35)22-9-3-2-4-10-22/h2-4,9-18H,5-8H2,1H3/b24-13+
InChIKeyAOTSYDVEZPYZBU-ZMOGYAJESA-N
MW522.57 g/mol
LogP5.96
Rot. Bonds6

About methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate

methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (PubChem CID 67229423) has the molecular formula C28H24F2N2O4S and a molecular weight of 522.57 g/mol. Its IUPAC name is methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
PubChem CID67229423
Molecular FormulaC28H24F2N2O4S
Molecular Weight522.57 g/mol
Exact Mass522.14
IUPAC Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C28H24F2N2O4S/c1-36-28(33)23-12-11-19(15-25(23)30)24(13-18-7-5-6-8-18)26-16-20-14-21(29)17-31-27(20)32(26)37(34,35)22-9-3-2-4-10-22/h2-4,9-18H,5-8H2,1H3/b24-13+
InChIKeyAOTSYDVEZPYZBU-ZMOGYAJESA-N
XLogP5.96
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (CID 67229423) is methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is COC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(F)cnc3n2S(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The InChIKey is AOTSYDVEZPYZBU-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H24F2N2O4S/c1-36-28(33)23-12-11-19(15-25(23)30)24(13-18-7-5-6-8-18)26-16-20-14-21(29)17-31-27(20)32(26)37(34,35)22-9-3-2-4-10-22/h2-4,9-18H,5-8H2,1H3/b24-13+.
What are the key properties of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate has a molecular weight of 522.57 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is sourced from PubChem (CID 67229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).