ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C25H25ClN4O3 — CID 4829790

IUPACethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIInChI=1S/C25H25ClN4O3/c1-3-5-8-15-30-22(29-24(31)16-11-13-17(26)14-12-16)20(25(32)33-4-2)21-23(30)28-19-10-7-6-9-18(19)27-21/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,29,31)
InChIKeyMLBLZRCMTQQUPO-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.86
Rot. Bonds8

About ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 4829790) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID4829790
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Nameethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIInChI=1S/C25H25ClN4O3/c1-3-5-8-15-30-22(29-24(31)16-11-13-17(26)14-12-16)20(25(32)33-4-2)21-23(30)28-19-10-7-6-9-18(19)27-21/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,29,31)
InChIKeyMLBLZRCMTQQUPO-UHFFFAOYSA-N
XLogP5.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-2-[(2,4-dichlorobenzoyl)amino]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2327443
ethyl 2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 102130030
ethyl 2-acetamido-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1341359
ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384137
ethyl 2-(propanoylamino)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23732155
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
3-(2-amino-3-ethoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)propylazanium
CID 7062690
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
CID 46835097
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3721919
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624
butyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2295570

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 4829790) is ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c2nc3ccccc3nc21.
What is the InChIKey of ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is MLBLZRCMTQQUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-3-5-8-15-30-22(29-24(31)16-11-13-17(26)14-12-16)20(25(32)33-4-2)21-23(30)28-19-10-7-6-9-18(19)27-21/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 4829790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).