(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide

C25H31N5O — CID 170589448

IUPAC(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide
SMILESCC=Cc1cccc(/C(C)=N/C(=C(/NC)C(C)C(N)=O)c2c(C)ccc3c2CNN3)c1
InChIInChI=1S/C25H31N5O/c1-6-8-18-9-7-10-19(13-18)17(4)29-24(23(27-5)16(3)25(26)31)22-15(2)11-12-21-20(22)14-28-30-21/h6-13,16,27-28,30H,14H2,1-5H3,(H2,26,31)/b8-6?,24-23+,29-17+
InChIKeyJAYWLUXNBXIVMZ-DDHLDDDISA-N
MW417.56 g/mol
LogP3.98
Rot. Bonds7

About (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide

(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide (PubChem CID 170589448) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide.

Molecular Properties

Compound Name(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide
PubChem CID170589448
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide
SMILESCC=Cc1cccc(/C(C)=N/C(=C(/NC)C(C)C(N)=O)c2c(C)ccc3c2CNN3)c1
InChIInChI=1S/C25H31N5O/c1-6-8-18-9-7-10-19(13-18)17(4)29-24(23(27-5)16(3)25(26)31)22-15(2)11-12-21-20(22)14-28-30-21/h6-13,16,27-28,30H,14H2,1-5H3,(H2,26,31)/b8-6?,24-23+,29-17+
InChIKeyJAYWLUXNBXIVMZ-DDHLDDDISA-N
XLogP3.98
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide?
The IUPAC name of (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide (CID 170589448) is (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide.
What is the SMILES notation for (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide?
The canonical SMILES for (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide is CC=Cc1cccc(/C(C)=N/C(=C(/NC)C(C)C(N)=O)c2c(C)ccc3c2CNN3)c1.
What is the InChIKey of (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide?
The InChIKey is JAYWLUXNBXIVMZ-DDHLDDDISA-N. The full InChI is InChI=1S/C25H31N5O/c1-6-8-18-9-7-10-19(13-18)17(4)29-24(23(27-5)16(3)25(26)31)22-15(2)11-12-21-20(22)14-28-30-21/h6-13,16,27-28,30H,14H2,1-5H3,(H2,26,31)/b8-6?,24-23+,29-17+.
What are the key properties of (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide?
(E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide has a molecular weight of 417.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(methylamino)-4-(5-methyl-2,3-dihydro-1H-indazol-4-yl)-4-[1-(3-prop-1-enylphenyl)ethylideneamino]but-3-enamide is sourced from PubChem (CID 170589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).