2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H28ClN5O — CID 2038481

IUPAC2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28ClN5O/c1-3-4-5-6-9-14-28-25(32)21-22-24(30-20-11-8-7-10-19(20)29-22)31(23(21)27)17-13-12-16(2)18(26)15-17/h7-8,10-13,15H,3-6,9,14,27H2,1-2H3,(H,28,32)
InChIKeyVJGCUXAZTIJLFZ-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.82
Rot. Bonds8

About 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2038481) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2038481
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28ClN5O/c1-3-4-5-6-9-14-28-25(32)21-22-24(30-20-11-8-7-10-19(20)29-22)31(23(21)27)17-13-12-16(2)18(26)15-17/h7-8,10-13,15H,3-6,9,14,27H2,1-2H3,(H,28,32)
InChIKeyVJGCUXAZTIJLFZ-UHFFFAOYSA-N
XLogP5.82
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.82
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

nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777
2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3560794
propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
CID 3796765
2-amino-1-(3-chloro-4-methylphenyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 40838288
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245
2-amino-1-(4-butan-2-ylphenyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 16957072
2-amino-1-(3,4-dimethoxyphenyl)-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2003925
2-amino-1-(4-bromophenyl)-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2022990
2-amino-1-(2-morpholin-4-ylethyl)-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3746635
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-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-1-naphthalen-2-ylpyrrolo[3,2-b]quinoxaline-3-carbohydrazide
CID 2322043

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2038481) is 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCCCCNC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is VJGCUXAZTIJLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-3-4-5-6-9-14-28-25(32)21-22-24(30-20-11-8-7-10-19(20)29-22)31(23(21)27)17-13-12-16(2)18(26)15-17/h7-8,10-13,15H,3-6,9,14,27H2,1-2H3,(H,28,32).
What are the key properties of 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2038481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).