ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate

C29H26F2N2O5S — CID 90411721

IUPACethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H26F2N2O5S/c1-3-38-29(34)19-11-9-18(10-12-19)25-16-23-27(22-15-20(30)13-14-26(22)37-2)24(31)17-32-28(23)33(25)39(35,36)21-7-5-4-6-8-21/h4-9,13-17,19H,3,10-12H2,1-2H3
InChIKeyCTYATUZGOFIEEO-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.97
Rot. Bonds7

About ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 90411721) has the molecular formula C29H26F2N2O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate
PubChem CID90411721
Molecular FormulaC29H26F2N2O5S
Molecular Weight552.60 g/mol
Exact Mass552.15
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H26F2N2O5S/c1-3-38-29(34)19-11-9-18(10-12-19)25-16-23-27(22-15-20(30)13-14-26(22)37-2)24(31)17-32-28(23)33(25)39(35,36)21-7-5-4-6-8-21/h4-9,13-17,19H,3,10-12H2,1-2H3
InChIKeyCTYATUZGOFIEEO-UHFFFAOYSA-N
XLogP5.97
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate (CID 90411721) is ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3n2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is CTYATUZGOFIEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O5S/c1-3-38-29(34)19-11-9-18(10-12-19)25-16-23-27(22-15-20(30)13-14-26(22)37-2)24(31)17-32-28(23)33(25)39(35,36)21-7-5-4-6-8-21/h4-9,13-17,19H,3,10-12H2,1-2H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 552.60 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90411721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).