(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid

C17H13N3O3 — CID 134156546

IUPAC(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C17H13N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b9-8+
InChIKeyXGBWNQAIFWUOON-CMDGGOBGSA-N
MW307.31 g/mol
LogP2.81
Rot. Bonds4

About (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 134156546) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID134156546
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1
InChIInChI=1S/C17H13N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b9-8+
InChIKeyXGBWNQAIFWUOON-CMDGGOBGSA-N
XLogP2.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid (CID 134156546) is (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(-c2n[nH]c3ccccc23)c1.
What is the InChIKey of (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is XGBWNQAIFWUOON-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-15(8-9-16(22)23)18-12-5-3-4-11(10-12)17-13-6-1-2-7-14(13)19-20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b9-8+.
What are the key properties of (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134156546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).