(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

C22H17N3O3 — CID 18400877

IUPAC(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2nccc(Nc3cccc(O)c3)c12)c1ccccc1
InChIInChI=1S/C22H17N3O3/c26-17-8-4-7-16(12-17)25-19-9-10-23-21-20(19)15(13-24-21)11-18(22(27)28)14-5-2-1-3-6-14/h1-13,26H,(H,27,28)(H2,23,24,25)/b18-11+
InChIKeyHIFDSLDMTROMQU-WOJGMQOQSA-N
MW371.40 g/mol
LogP4.64
Rot. Bonds5

About (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid

(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (PubChem CID 18400877) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
PubChem CID18400877
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2nccc(Nc3cccc(O)c3)c12)c1ccccc1
InChIInChI=1S/C22H17N3O3/c26-17-8-4-7-16(12-17)25-19-9-10-23-21-20(19)15(13-24-21)11-18(22(27)28)14-5-2-1-3-6-14/h1-13,26H,(H,27,28)(H2,23,24,25)/b18-11+
InChIKeyHIFDSLDMTROMQU-WOJGMQOQSA-N
XLogP4.64
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid (CID 18400877) is (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1c[nH]c2nccc(Nc3cccc(O)c3)c12)c1ccccc1.
What is the InChIKey of (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
The InChIKey is HIFDSLDMTROMQU-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-17-8-4-7-16(12-17)25-19-9-10-23-21-20(19)15(13-24-21)11-18(22(27)28)14-5-2-1-3-6-14/h1-13,26H,(H,27,28)(H2,23,24,25)/b18-11+.
What are the key properties of (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid?
(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 18400877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).