2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H22N6O3 — CID 135649116

IUPAC2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H22N6O3/c27-24-22(26(35)28-13-12-16-6-2-1-3-7-16)23-25(31-19-9-5-4-8-18(19)30-23)32(24)29-15-17-10-11-20(33)21(34)14-17/h1-11,14-15,33-34H,12-13,27H2,(H,28,35)/b29-15+
InChIKeyCSLZTOYEFIMHTP-WKULSOCRSA-N
MW466.50 g/mol
LogP3.43
Rot. Bonds6

About 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 135649116) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID135649116
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C26H22N6O3/c27-24-22(26(35)28-13-12-16-6-2-1-3-7-16)23-25(31-19-9-5-4-8-18(19)30-23)32(24)29-15-17-10-11-20(33)21(34)14-17/h1-11,14-15,33-34H,12-13,27H2,(H,28,35)/b29-15+
InChIKeyCSLZTOYEFIMHTP-WKULSOCRSA-N
XLogP3.43
TPSA138.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841980
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649117
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649142
2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880693
2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6051635
2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880839
2-amino-N-benzyl-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841966
2-amino-1-[(E)-benzylideneamino]-N-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888994
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880641

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 135649116) is 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is CSLZTOYEFIMHTP-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22N6O3/c27-24-22(26(35)28-13-12-16-6-2-1-3-7-16)23-25(31-19-9-5-4-8-18(19)30-23)32(24)29-15-17-10-11-20(33)21(34)14-17/h1-11,14-15,33-34H,12-13,27H2,(H,28,35)/b29-15+.
What are the key properties of 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 135649116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).