(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid

C24H18N4O4 — CID 134131952

IUPAC(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NC(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C24H18N4O4/c29-21(11-12-22(30)31)25-17-8-4-7-16(13-17)23-19-14-18(9-10-20(19)27-28-23)26-24(32)15-5-2-1-3-6-15/h1-14H,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/b12-11-
InChIKeyXQTNOHIWMHEQIC-QXMHVHEDSA-N
MW426.43 g/mol
LogP4.06
Rot. Bonds6

About (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid

(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 134131952) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID134131952
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NC(=O)c4ccccc4)cc23)c1
InChIInChI=1S/C24H18N4O4/c29-21(11-12-22(30)31)25-17-8-4-7-16(13-17)23-19-14-18(9-10-20(19)27-28-23)26-24(32)15-5-2-1-3-6-15/h1-14H,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/b12-11-
InChIKeyXQTNOHIWMHEQIC-QXMHVHEDSA-N
XLogP4.06
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.06
H-Bond Donors ≤ 54
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 (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid (CID 134131952) is (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NC(=O)c4ccccc4)cc23)c1.
What is the InChIKey of (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is XQTNOHIWMHEQIC-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H18N4O4/c29-21(11-12-22(30)31)25-17-8-4-7-16(13-17)23-19-14-18(9-10-20(19)27-28-23)26-24(32)15-5-2-1-3-6-15/h1-14H,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/b12-11-.
What are the key properties of (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 426.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(5-benzamido-1H-indazol-3-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).