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

C28H21N3O4S — CID 18400822

IUPAC(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C28H21N3O4S/c32-28(33)25(21-9-5-2-6-10-21)17-22-18-29-27-24(22)15-16-26(30-27)31-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H,32,33)(H2,29,30,31)/b25-17+
InChIKeyNLDYZJQKFUVBEA-KOEQRZSOSA-N
MW495.56 g/mol
LogP5.66
Rot. Bonds7

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

(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 18400822) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID18400822
Molecular FormulaC28H21N3O4S
Molecular Weight495.56 g/mol
Exact Mass495.13
IUPAC Name(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1
InChIInChI=1S/C28H21N3O4S/c32-28(33)25(21-9-5-2-6-10-21)17-22-18-29-27-24(22)15-16-26(30-27)31-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H,32,33)(H2,29,30,31)/b25-17+
InChIKeyNLDYZJQKFUVBEA-KOEQRZSOSA-N
XLogP5.66
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 18400822) is (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is O=C(O)/C(=C/c1c[nH]c2nc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc12)c1ccccc1.
What is the InChIKey of (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is NLDYZJQKFUVBEA-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H21N3O4S/c32-28(33)25(21-9-5-2-6-10-21)17-22-18-29-27-24(22)15-16-26(30-27)31-36(34,35)23-13-11-20(12-14-23)19-7-3-1-4-8-19/h1-18H,(H,32,33)(H2,29,30,31)/b25-17+.
What are the key properties of (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
(E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 495.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-3-[6-[(4-phenylphenyl)sulfonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18400822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).