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

C28H25FN2O4S — CID 67229125

IUPACmethyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C28H25FN2O4S/c1-35-28(32)21-13-14-23(25(29)17-21)24(16-19-8-5-6-9-19)26-18-20-10-7-15-30-27(20)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3
InChIKeyXHWULQCAFNLWKD-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.82
Rot. Bonds6

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

methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate (PubChem CID 67229125) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate
PubChem CID67229125
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Namemethyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C28H25FN2O4S/c1-35-28(32)21-13-14-23(25(29)17-21)24(16-19-8-5-6-9-19)26-18-20-10-7-15-30-27(20)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3
InChIKeyXHWULQCAFNLWKD-UHFFFAOYSA-N
XLogP5.82
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate (CID 67229125) is methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate is COC(=O)c1ccc(C(=CC2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)c(F)c1.
What is the InChIKey of methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate?
The InChIKey is XHWULQCAFNLWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-35-28(32)21-13-14-23(25(29)17-21)24(16-19-8-5-6-9-19)26-18-20-10-7-15-30-27(20)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3.
What are the key properties of methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate?
methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate has a molecular weight of 504.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-3-fluorobenzoate is sourced from PubChem (CID 67229125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).