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

C24H20N4O3 — CID 134154707

IUPAC(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NCc4ccccc4)cc23)c1
InChIInChI=1S/C24H20N4O3/c29-22(11-12-23(30)31)26-19-8-4-7-17(13-19)24-20-14-18(9-10-21(20)27-28-24)25-15-16-5-2-1-3-6-16/h1-14,25H,15H2,(H,26,29)(H,27,28)(H,30,31)/b12-11-
InChIKeyLTKZCFJVDKEUFE-QXMHVHEDSA-N
MW412.45 g/mol
LogP4.42
Rot. Bonds7

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

(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (PubChem CID 134154707) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
PubChem CID134154707
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NCc4ccccc4)cc23)c1
InChIInChI=1S/C24H20N4O3/c29-22(11-12-23(30)31)26-19-8-4-7-17(13-19)24-20-14-18(9-10-21(20)27-28-24)25-15-16-5-2-1-3-6-16/h1-14,25H,15H2,(H,26,29)(H,27,28)(H,30,31)/b12-11-
InChIKeyLTKZCFJVDKEUFE-QXMHVHEDSA-N
XLogP4.42
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.42
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-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid (CID 134154707) is (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NCc4ccccc4)cc23)c1.
What is the InChIKey of (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is LTKZCFJVDKEUFE-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H20N4O3/c29-22(11-12-23(30)31)26-19-8-4-7-17(13-19)24-20-14-18(9-10-21(20)27-28-24)25-15-16-5-2-1-3-6-16/h1-14,25H,15H2,(H,26,29)(H,27,28)(H,30,31)/b12-11-.
What are the key properties of (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[5-(benzylamino)-1H-indazol-3-yl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).