(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C23H20N4O4S — CID 18400582

IUPAC(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CNc2ccc3c(/C=C(/C(=O)O)c4ccccc4)c[nH]c3n2)cc1
InChIInChI=1S/C23H20N4O4S/c24-32(30,31)18-8-6-15(7-9-18)13-25-21-11-10-19-17(14-26-22(19)27-21)12-20(23(28)29)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,28,29)(H2,24,30,31)(H2,25,26,27)/b20-12+
InChIKeyWGPIQVPJCVXESU-UDWIEESQSA-N
MW448.50 g/mol
LogP3.45
Rot. Bonds7

About (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 18400582) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID18400582
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CNc2ccc3c(/C=C(/C(=O)O)c4ccccc4)c[nH]c3n2)cc1
InChIInChI=1S/C23H20N4O4S/c24-32(30,31)18-8-6-15(7-9-18)13-25-21-11-10-19-17(14-26-22(19)27-21)12-20(23(28)29)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,28,29)(H2,24,30,31)(H2,25,26,27)/b20-12+
InChIKeyWGPIQVPJCVXESU-UDWIEESQSA-N
XLogP3.45
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 18400582) is (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is NS(=O)(=O)c1ccc(CNc2ccc3c(/C=C(/C(=O)O)c4ccccc4)c[nH]c3n2)cc1.
What is the InChIKey of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is WGPIQVPJCVXESU-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20N4O4S/c24-32(30,31)18-8-6-15(7-9-18)13-25-21-11-10-19-17(14-26-22(19)27-21)12-20(23(28)29)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,28,29)(H2,24,30,31)(H2,25,26,27)/b20-12+.
What are the key properties of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 448.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18400582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).