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

C23H28ClN7O2 — CID 144622089

IUPACN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCOCC1)Nc1cc(CC)[nH]n1
InChIInChI=1S/C23H28ClN7O2/c1-4-16-12-21(30-29-16)28-20(25-3)13-22(31-7-9-32-10-8-31)26-14-33-19-6-5-18-17(23(19)24)11-15(2)27-18/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H2,28,29,30)/b20-13+,26-22+
InChIKeyXEBJDSLCWPBLDU-WLKZLVHMSA-N
MW469.98 g/mol
LogP4.14
Rot. Bonds8

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

N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine (PubChem CID 144622089) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine
PubChem CID144622089
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCOCC1)Nc1cc(CC)[nH]n1
InChIInChI=1S/C23H28ClN7O2/c1-4-16-12-21(30-29-16)28-20(25-3)13-22(31-7-9-32-10-8-31)26-14-33-19-6-5-18-17(23(19)24)11-15(2)27-18/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H2,28,29,30)/b20-13+,26-22+
InChIKeyXEBJDSLCWPBLDU-WLKZLVHMSA-N
XLogP4.14
TPSA102.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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US20230391786, Example 342
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6-chloro-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
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6-chloro-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90117515
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
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2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 90147129
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
CID 90147136

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-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine (CID 144622089) is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-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-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCOCC1)Nc1cc(CC)[nH]n1.
What is the InChIKey of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine?
The InChIKey is XEBJDSLCWPBLDU-WLKZLVHMSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-4-16-12-21(30-29-16)28-20(25-3)13-22(31-7-9-32-10-8-31)26-14-33-19-6-5-18-17(23(19)24)11-15(2)27-18/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H2,28,29,30)/b20-13+,26-22+.
What are the key properties of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine has a molecular weight of 469.98 g/mol, XLogP of 4.14, 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-morpholin-4-ylprop-1-enyl]-5-ethyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144622089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).