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

C23H21N5O3S — CID 18400591

IUPAC(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2nc(NCc3ccc(S(N)(=O)=O)cc3)ccc12)c1ccccc1
InChIInChI=1S/C23H21N5O3S/c24-22(29)20(16-4-2-1-3-5-16)12-17-14-27-23-19(17)10-11-21(28-23)26-13-15-6-8-18(9-7-15)32(25,30)31/h1-12,14H,13H2,(H2,24,29)(H2,25,30,31)(H2,26,27,28)/b20-12+
InChIKeyAUVIRIOKMZYIRY-UDWIEESQSA-N
MW447.52 g/mol
LogP2.85
Rot. Bonds7

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

(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 18400591) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID18400591
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2nc(NCc3ccc(S(N)(=O)=O)cc3)ccc12)c1ccccc1
InChIInChI=1S/C23H21N5O3S/c24-22(29)20(16-4-2-1-3-5-16)12-17-14-27-23-19(17)10-11-21(28-23)26-13-15-6-8-18(9-7-15)32(25,30)31/h1-12,14H,13H2,(H2,24,29)(H2,25,30,31)(H2,26,27,28)/b20-12+
InChIKeyAUVIRIOKMZYIRY-UDWIEESQSA-N
XLogP2.85
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.85
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-enamide?
The IUPAC name of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 18400591) is (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)/C(=C/c1c[nH]c2nc(NCc3ccc(S(N)(=O)=O)cc3)ccc12)c1ccccc1.
What is the InChIKey of (E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is AUVIRIOKMZYIRY-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21N5O3S/c24-22(29)20(16-4-2-1-3-5-16)12-17-14-27-23-19(17)10-11-21(28-23)26-13-15-6-8-18(9-7-15)32(25,30)31/h1-12,14H,13H2,(H2,24,29)(H2,25,30,31)(H2,26,27,28)/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-enamide?
(E)-2-phenyl-3-[6-[(4-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 447.52 g/mol, XLogP of 2.85, 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-enamide is sourced from PubChem (CID 18400591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).