2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C28H26N6O2 — CID 6880641

IUPAC2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H26N6O2/c1-18-7-3-4-8-20(18)17-31-34-26(29)24(25-27(34)33-23-10-6-5-9-22(23)32-25)28(35)30-16-15-19-11-13-21(36-2)14-12-19/h3-14,17H,15-16,29H2,1-2H3,(H,30,35)/b31-17+
InChIKeyNQDMUCLIBOQWPW-KBVAKVRCSA-N
MW478.56 g/mol
LogP4.34
Rot. Bonds7

About 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880641) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880641
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C28H26N6O2/c1-18-7-3-4-8-20(18)17-31-34-26(29)24(25-27(34)33-23-10-6-5-9-22(23)32-25)28(35)30-16-15-19-11-13-21(36-2)14-12-19/h3-14,17H,15-16,29H2,1-2H3,(H,30,35)/b31-17+
InChIKeyNQDMUCLIBOQWPW-KBVAKVRCSA-N
XLogP4.34
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880641) is 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is NQDMUCLIBOQWPW-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-18-7-3-4-8-20(18)17-31-34-26(29)24(25-27(34)33-23-10-6-5-9-22(23)32-25)28(35)30-16-15-19-11-13-21(36-2)14-12-19/h3-14,17H,15-16,29H2,1-2H3,(H,30,35)/b31-17+.
What are the key properties of 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(E)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).