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

C28H25FN2O4S — CID 67228609

IUPACmethyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C28H25FN2O4S/c1-35-28(32)23-14-13-20(17-25(23)29)24(16-19-8-5-6-9-19)26-18-21-10-7-15-30-27(21)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3/b24-16+
InChIKeyKNDBIKDVTFQDEE-LFVJCYFKSA-N
MW504.58 g/mol
LogP5.82
Rot. Bonds6

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

methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (PubChem CID 67228609) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
PubChem CID67228609
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C28H25FN2O4S/c1-35-28(32)23-14-13-20(17-25(23)29)24(16-19-8-5-6-9-19)26-18-21-10-7-15-30-27(21)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3/b24-16+
InChIKeyKNDBIKDVTFQDEE-LFVJCYFKSA-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

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

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Related Compounds

Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 155559723
Methyl 4-(2-phenylimidazo[1,2-a]pyridin-8-yl)benzoate
CID 156016147
Methyl 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[(3,4-difluorophenyl)methyl]sulfamoyl]benzoate
CID 57378058
Methyl 4-[(6-chloro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 57378059
Methyl 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 67953986
4-[(6-Fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 118010052
Ethyl 4-(2-phenylimidazo[1,2-a]pyridin-3-yl)benzoate
CID 71451212
Ethyl 4-(3-phenylimidazo[1,2-a]pyridin-2-yl)benzoate
CID 71454775
Methyl 3-[1-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 172445213
Ethyl 2-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-5-carboxylate
CID 90314703
Ethyl 2-[2''-(tert-butylsulfamoyl)-3-fluorobiphenyl-4-yl]imidazo[1,2-a]pyridine-5-carboxylate
CID 118603042

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (CID 67228609) is methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is COC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cccnc3n2S(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The InChIKey is KNDBIKDVTFQDEE-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-35-28(32)23-14-13-20(17-25(23)29)24(16-19-8-5-6-9-19)26-18-21-10-7-15-30-27(21)31(26)36(33,34)22-11-3-2-4-12-22/h2-4,7,10-19H,5-6,8-9H2,1H3/b24-16+.
What are the key properties of methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
methyl 4-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-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-[(E)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is sourced from PubChem (CID 67228609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).