N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane

C27H36F2N8O — CID 144622121

About N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane

N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane (PubChem CID 144622121) has the molecular formula C27H36F2N8O and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane.

Molecular Properties

• Compound Name: N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane
• PubChem CID: 144622121
• Molecular Formula: C27H36F2N8O
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.30
• IUPAC Name: N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane
• SMILES: C=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)Nc1cc(/C=C/C)[nH]n1.CC
• InChI: InChI=1S/C25H30F2N8O.C2H6/c1-5-6-17-12-22(33-32-17)31-21(28-3)14-23(35-9-7-34(4)8-10-35)29-15-36-20-13-19(26)25-18(24(20)27)11-16(2)30-25;1-2/h5-6,11-14,30H,3,7-10,15H2,1-2,4H3,(H2,31,32,33);1-2H3/b6-5+,21-14+,29-23+
• InChIKey: ZPQYIFBVHKQJTL-ZAMXDBCESA-N
• XLogP: 5.17
• TPSA: 96.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?

The IUPAC name of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane (CID 144622121) is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane.

What is the SMILES notation for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?

The canonical SMILES for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane is C=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)Nc1cc(/C=C/C)[nH]n1.CC.

What is the InChIKey of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?

The InChIKey is ZPQYIFBVHKQJTL-ZAMXDBCESA-N. The full InChI is InChI=1S/C25H30F2N8O.C2H6/c1-5-6-17-12-22(33-32-17)31-21(28-3)14-23(35-9-7-34(4)8-10-35)29-15-36-20-13-19(26)25-18(24(20)27)11-16(2)30-25;1-2/h5-6,11-14,30H,3,7-10,15H2,1-2,4H3,(H2,31,32,33);1-2H3/b6-5+,21-14+,29-23+;.

What are the key properties of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane?

N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane has a molecular weight of 526.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine;ethane is sourced from PubChem (CID 144622121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).