4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C29H22F2N4O6S — CID 118093843

IUPAC4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESC=Cc1cc(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1N
InChIInChI=1S/C29H22F2N4O6S/c1-4-17-13-21(28(27(25(17)32)35(37)38)41-24-10-7-18(30)14-23(24)31)22-15-33(3)29(36)26-20(22)11-12-34(26)42(39,40)19-8-5-16(2)6-9-19/h4-15H,1,32H2,2-3H3
InChIKeyDCFOEDIHDCLAOO-UHFFFAOYSA-N
MW592.58 g/mol
LogP5.76
Rot. Bonds7

About 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 118093843) has the molecular formula C29H22F2N4O6S and a molecular weight of 592.58 g/mol. Its IUPAC name is 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
PubChem CID118093843
Molecular FormulaC29H22F2N4O6S
Molecular Weight592.58 g/mol
Exact Mass592.12
IUPAC Name4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
SMILESC=Cc1cc(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1N
InChIInChI=1S/C29H22F2N4O6S/c1-4-17-13-21(28(27(25(17)32)35(37)38)41-24-10-7-18(30)14-23(24)31)22-15-33(3)29(36)26-20(22)11-12-34(26)42(39,40)19-8-5-16(2)6-9-19/h4-15H,1,32H2,2-3H3
InChIKeyDCFOEDIHDCLAOO-UHFFFAOYSA-N
XLogP5.76
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 118093843) is 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is C=Cc1cc(-c2cn(C)c(=O)c3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1N.
What is the InChIKey of 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
The InChIKey is DCFOEDIHDCLAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O6S/c1-4-17-13-21(28(27(25(17)32)35(37)38)41-24-10-7-18(30)14-23(24)31)22-15-33(3)29(36)26-20(22)11-12-34(26)42(39,40)19-8-5-16(2)6-9-19/h4-15H,1,32H2,2-3H3.
What are the key properties of 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?
4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 592.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(2,4-difluorophenoxy)-5-ethenyl-3-nitrophenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118093843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).