(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride

C28H33ClN6O2 — CID 127028976

IUPAC(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride
SMILESC(=N/OCCN1CCCC1)\c1cccc2nc3c(nc12)-c1ccccc1/C3=N\OCCN1CCCC1.Cl
InChIInChI=1S/C28H32N6O2.ClH/c1-2-10-23-22(9-1)26-28(27(23)32-36-19-17-34-14-5-6-15-34)30-24-11-7-8-21(25(24)31-26)20-29-35-18-16-33-12-3-4-13-33;/h1-2,7-11,20H,3-6,12-19H2;1H/b29-20+,32-27+;
InChIKeyFMAZRZFIIWTKNG-IHMLKVNQSA-N
MW521.07 g/mol
LogP4.34
Rot. Bonds9

About (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride

(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride (PubChem CID 127028976) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride
PubChem CID127028976
Molecular FormulaC28H33ClN6O2
Molecular Weight521.07 g/mol
Exact Mass520.24
IUPAC Name(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride
SMILESC(=N/OCCN1CCCC1)\c1cccc2nc3c(nc12)-c1ccccc1/C3=N\OCCN1CCCC1.Cl
InChIInChI=1S/C28H32N6O2.ClH/c1-2-10-23-22(9-1)26-28(27(23)32-36-19-17-34-14-5-6-15-34)30-24-11-7-8-21(25(24)31-26)20-29-35-18-16-33-12-3-4-13-33;/h1-2,7-11,20H,3-6,12-19H2;1H/b29-20+,32-27+;
InChIKeyFMAZRZFIIWTKNG-IHMLKVNQSA-N
XLogP4.34
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride?
The IUPAC name of (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride (CID 127028976) is (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride.
What is the SMILES notation for (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride?
The canonical SMILES for (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride is C(=N/OCCN1CCCC1)\c1cccc2nc3c(nc12)-c1ccccc1/C3=N\OCCN1CCCC1.Cl.
What is the InChIKey of (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride?
The InChIKey is FMAZRZFIIWTKNG-IHMLKVNQSA-N. The full InChI is InChI=1S/C28H32N6O2.ClH/c1-2-10-23-22(9-1)26-28(27(23)32-36-19-17-34-14-5-6-15-34)30-24-11-7-8-21(25(24)31-26)20-29-35-18-16-33-12-3-4-13-33;/h1-2,7-11,20H,3-6,12-19H2;1H/b29-20+,32-27+;.
What are the key properties of (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride?
(E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride has a molecular weight of 521.07 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-pyrrolidin-1-ylethoxy)-6-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]indeno[1,2-b]quinoxalin-11-imine;hydrochloride is sourced from PubChem (CID 127028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).