N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

C28H31ClN8O — CID 144622368

About N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144622368) has the molecular formula C28H31ClN8O and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

• Compound Name: N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
• PubChem CID: 144622368
• Molecular Formula: C28H31ClN8O
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
• SMILES: C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccccc2)CC1)Nc1cc(C)[nH]n1
• InChI: InChI=1S/C28H31ClN8O/c1-19-15-22-23(32-19)9-10-24(28(22)29)38-18-31-27(17-25(30-3)33-26-16-20(2)34-35-26)37-13-11-36(12-14-37)21-7-5-4-6-8-21/h4-10,15-17,32H,3,11-14,18H2,1-2H3,(H2,33,34,35)/b25-17+,31-27+
• InChIKey: ONGALRKORKVFFT-YGEHYMMMSA-N
• XLogP: 5.37
• 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	531.06
LogP ≤ 5	5.37
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-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144622368) is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

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

The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(c2ccccc2)CC1)Nc1cc(C)[nH]n1.

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

The InChIKey is ONGALRKORKVFFT-YGEHYMMMSA-N. The full InChI is InChI=1S/C28H31ClN8O/c1-19-15-22-23(32-19)9-10-24(28(22)29)38-18-31-27(17-25(30-3)33-26-16-20(2)34-35-26)37-13-11-36(12-14-37)21-7-5-4-6-8-21/h4-10,15-17,32H,3,11-14,18H2,1-2H3,(H2,33,34,35)/b25-17+,31-27+.

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

N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 531.06 g/mol, XLogP of 5.37, 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-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144622368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).