2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H23BrN6O2 — CID 136846318

IUPAC2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(/N=C\c2cc(Br)ccc2O)c2nc3ccccc3nc12
InChIInChI=1S/C23H23BrN6O2/c1-13(2)9-10-26-23(32)19-20-22(29-17-6-4-3-5-16(17)28-20)30(21(19)25)27-12-14-11-15(24)7-8-18(14)31/h3-8,11-13,31H,9-10,25H2,1-2H3,(H,26,32)/b27-12-
InChIKeyTXCVFADHVJDSFN-PPDIBHTLSA-N
MW495.38 g/mol
LogP4.29
Rot. Bonds6

About 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 136846318) has the molecular formula C23H23BrN6O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID136846318
Molecular FormulaC23H23BrN6O2
Molecular Weight495.38 g/mol
Exact Mass494.11
IUPAC Name2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(/N=C\c2cc(Br)ccc2O)c2nc3ccccc3nc12
InChIInChI=1S/C23H23BrN6O2/c1-13(2)9-10-26-23(32)19-20-22(29-17-6-4-3-5-16(17)28-20)30(21(19)25)27-12-14-11-15(24)7-8-18(14)31/h3-8,11-13,31H,9-10,25H2,1-2H3,(H,26,32)/b27-12-
InChIKeyTXCVFADHVJDSFN-PPDIBHTLSA-N
XLogP4.29
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649154
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649117
2-amino-N-benzyl-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841966
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-N-(3-methylbutyl)-1-[(E)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6879192
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649133
2-amino-1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881018
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-N-(2-methoxyethyl)-1-[(E)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881209
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1405622

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 136846318) is 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCNC(=O)c1c(N)n(/N=C\c2cc(Br)ccc2O)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is TXCVFADHVJDSFN-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H23BrN6O2/c1-13(2)9-10-26-23(32)19-20-22(29-17-6-4-3-5-16(17)28-20)30(21(19)25)27-12-14-11-15(24)7-8-18(14)31/h3-8,11-13,31H,9-10,25H2,1-2H3,(H,26,32)/b27-12-.
What are the key properties of 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 136846318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).