ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate

C33H33ClN4O4 — CID 42659682

IUPACethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C33H33ClN4O4/c1-3-5-20-36(33(41)35-26-18-14-24(15-19-26)32(40)42-4-2)22-30(39)38-28-10-7-6-9-27(28)37-21-8-11-29(37)31(38)23-12-16-25(34)17-13-23/h6-19,21,31H,3-5,20,22H2,1-2H3,(H,35,41)
InChIKeyNAEUJBAJUJYBOO-UHFFFAOYSA-N
MW585.10 g/mol
LogP7.08
Rot. Bonds9

About ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate

ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate (PubChem CID 42659682) has the molecular formula C33H33ClN4O4 and a molecular weight of 585.10 g/mol. Its IUPAC name is ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
PubChem CID42659682
Molecular FormulaC33H33ClN4O4
Molecular Weight585.10 g/mol
Exact Mass584.22
IUPAC Nameethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C33H33ClN4O4/c1-3-5-20-36(33(41)35-26-18-14-24(15-19-26)32(40)42-4-2)22-30(39)38-28-10-7-6-9-27(28)37-21-8-11-29(37)31(38)23-12-16-25(34)17-13-23/h6-19,21,31H,3-5,20,22H2,1-2H3,(H,35,41)
InChIKeyNAEUJBAJUJYBOO-UHFFFAOYSA-N
XLogP7.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407448
1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methylphenyl)urea
CID 93097810
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
CID 3537236
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)urea
CID 42659690
1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752467
3-(3-bromophenyl)-1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42659685
1-butyl-1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-cyanophenyl)urea
CID 98407495
1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5121741
ethyl 2-[[butyl-[2-[(4S)-4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]acetate
CID 93098109
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methoxybenzamide
CID 4038873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate (CID 42659682) is ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate?
The InChIKey is NAEUJBAJUJYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O4/c1-3-5-20-36(33(41)35-26-18-14-24(15-19-26)32(40)42-4-2)22-30(39)38-28-10-7-6-9-27(28)37-21-8-11-29(37)31(38)23-12-16-25(34)17-13-23/h6-19,21,31H,3-5,20,22H2,1-2H3,(H,35,41).
What are the key properties of ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate?
ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate has a molecular weight of 585.10 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).