propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate

C28H33N5O3 — CID 3796765

IUPACpropyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C28H33N5O3/c1-3-5-6-7-10-17-30-27(34)23-24-26(32-22-12-9-8-11-21(22)31-24)33(25(23)29)20-15-13-19(14-16-20)28(35)36-18-4-2/h8-9,11-16H,3-7,10,17-18,29H2,1-2H3,(H,30,34)
InChIKeyXODZEEHIFIRHLW-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.42
Rot. Bonds11

About propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate

propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate (PubChem CID 3796765) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
PubChem CID3796765
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Namepropyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate
SMILESCCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12
InChIInChI=1S/C28H33N5O3/c1-3-5-6-7-10-17-30-27(34)23-24-26(32-22-12-9-8-11-21(22)31-24)33(25(23)29)20-15-13-19(14-16-20)28(35)36-18-4-2/h8-9,11-16H,3-7,10,17-18,29H2,1-2H3,(H,30,34)
InChIKeyXODZEEHIFIRHLW-UHFFFAOYSA-N
XLogP5.42
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
2-amino-1-(4-ethoxyphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3560794
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2038481
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2004818
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
propyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2005816
2-amino-1-(4-butan-2-ylphenyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 16957072
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate?
The IUPAC name of propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate (CID 3796765) is propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate.
What is the SMILES notation for propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate?
The canonical SMILES for propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate is CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc12.
What is the InChIKey of propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate?
The InChIKey is XODZEEHIFIRHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-5-6-7-10-17-30-27(34)23-24-26(32-22-12-9-8-11-21(22)31-24)33(25(23)29)20-15-13-19(14-16-20)28(35)36-18-4-2/h8-9,11-16H,3-7,10,17-18,29H2,1-2H3,(H,30,34).
What are the key properties of propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate?
propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate has a molecular weight of 487.60 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-amino-3-(heptylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]benzoate is sourced from PubChem (CID 3796765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).