2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H21ClN6O — CID 6881432

IUPAC2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O/c24-15-11-9-14(10-12-15)13-26-30-21(25)19(23(31)27-16-5-1-2-6-16)20-22(30)29-18-8-4-3-7-17(18)28-20/h3-4,7-13,16H,1-2,5-6,25H2,(H,27,31)/b26-13+
InChIKeyAQDCEBYNMLDYEP-LGJNPRDNSA-N
MW432.92 g/mol
LogP4.37
Rot. Bonds4

About 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6881432) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6881432
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O/c24-15-11-9-14(10-12-15)13-26-30-21(25)19(23(31)27-16-5-1-2-6-16)20-22(30)29-18-8-4-3-7-17(18)28-20/h3-4,7-13,16H,1-2,5-6,25H2,(H,27,31)/b26-13+
InChIKeyAQDCEBYNMLDYEP-LGJNPRDNSA-N
XLogP4.37
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6881432) is 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is AQDCEBYNMLDYEP-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H21ClN6O/c24-15-11-9-14(10-12-15)13-26-30-21(25)19(23(31)27-16-5-1-2-6-16)20-22(30)29-18-8-4-3-7-17(18)28-20/h3-4,7-13,16H,1-2,5-6,25H2,(H,27,31)/b26-13+.
What are the key properties of 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(4-chlorophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6881432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).