2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H22BrN5O — CID 2022990

IUPAC2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1
InChIInChI=1S/C26H22BrN5O/c27-18-12-14-19(15-13-18)32-24(28)22(23-25(32)31-21-11-5-4-10-20(21)30-23)26(33)29-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,28H2,(H,29,33)
InChIKeySZGJYQSDRZPTOU-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.28
Rot. Bonds6

About 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2022990) has the molecular formula C26H22BrN5O and a molecular weight of 500.40 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2022990
Molecular FormulaC26H22BrN5O
Molecular Weight500.40 g/mol
Exact Mass499.10
IUPAC Name2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1
InChIInChI=1S/C26H22BrN5O/c27-18-12-14-19(15-13-18)32-24(28)22(23-25(32)31-21-11-5-4-10-20(21)30-23)26(33)29-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,28H2,(H,29,33)
InChIKeySZGJYQSDRZPTOU-UHFFFAOYSA-N
XLogP5.28
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,1-bis(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2015264
2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3560794
2-amino-N-(4-phenylbutan-2-yl)-1-(4-propan-2-ylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3386844
propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
CID 3796765
2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2004818
2-amino-N-(3-phenylpropyl)-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6887656
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2038481
2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2034456
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649117
[(2S)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852223
[(2R)-butan-2-yl] 2-amino-1-(4-bromophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40852222
2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 40838288

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2022990) is 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is SZGJYQSDRZPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O/c27-18-12-14-19(15-13-18)32-24(28)22(23-25(32)31-21-11-5-4-10-20(21)30-23)26(33)29-16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-15H,6,9,16,28H2,(H,29,33).
What are the key properties of 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2022990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).