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

C29H27FN2O4S — CID 67229162

IUPACmethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O4S/c1-19-14-22-17-27(32(28(22)31-18-19)37(34,35)23-10-4-3-5-11-23)25(15-20-8-6-7-9-20)21-12-13-24(26(30)16-21)29(33)36-2/h3-5,10-18,20H,6-9H2,1-2H3/b25-15+
InChIKeyBUDQTDDVGPMTSQ-MFKUBSTISA-N
MW518.61 g/mol
LogP6.13
Rot. Bonds6

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

methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (PubChem CID 67229162) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
PubChem CID67229162
Molecular FormulaC29H27FN2O4S
Molecular Weight518.61 g/mol
Exact Mass518.17
IUPAC Namemethyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C)cnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O4S/c1-19-14-22-17-27(32(28(22)31-18-19)37(34,35)23-10-4-3-5-11-23)25(15-20-8-6-7-9-20)21-12-13-24(26(30)16-21)29(33)36-2/h3-5,10-18,20H,6-9H2,1-2H3/b25-15+
InChIKeyBUDQTDDVGPMTSQ-MFKUBSTISA-N
XLogP6.13
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.13
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-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate (CID 67229162) is methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is COC(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(C)cnc3n2S(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
The InChIKey is BUDQTDDVGPMTSQ-MFKUBSTISA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-19-14-22-17-27(32(28(22)31-18-19)37(34,35)23-10-4-3-5-11-23)25(15-20-8-6-7-9-20)21-12-13-24(26(30)16-21)29(33)36-2/h3-5,10-18,20H,6-9H2,1-2H3/b25-15+.
What are the key properties of methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate?
methyl 4-[(E)-1-[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate has a molecular weight of 518.61 g/mol, XLogP of 6.13, 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-methylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]-2-fluorobenzoate is sourced from PubChem (CID 67229162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).