1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea

C33H36N4O5 — CID 4262436

IUPAC1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)Nc1ccccc1OC
InChIInChI=1S/C33H36N4O5/c1-5-6-19-35(33(39)34-25-12-7-10-16-30(25)42-4)22-31(38)37-27-14-9-8-13-26(27)36-20-11-15-28(36)32(37)24-21-23(40-2)17-18-29(24)41-3/h7-18,20-21,32H,5-6,19,22H2,1-4H3,(H,34,39)
InChIKeyCHYUKJJXVWHYFI-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.27
Rot. Bonds10

About 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea

1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea (PubChem CID 4262436) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
PubChem CID4262436
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Name1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)Nc1ccccc1OC
InChIInChI=1S/C33H36N4O5/c1-5-6-19-35(33(39)34-25-12-7-10-16-30(25)42-4)22-31(38)37-27-14-9-8-13-26(27)36-20-11-15-28(36)32(37)24-21-23(40-2)17-18-29(24)41-3/h7-18,20-21,32H,5-6,19,22H2,1-4H3,(H,34,39)
InChIKeyCHYUKJJXVWHYFI-UHFFFAOYSA-N
XLogP6.27
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-(2,6-dichlorophenyl)-1-[2-[(4R)-4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407425
1-butyl-3-(2,4-dimethoxyphenyl)-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752517
N-butyl-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenylpropanamide
CID 4213412
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)urea
CID 42659690
1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 4312927
N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
CID 3945291
3-benzyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 3547510
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3684497
1-butyl-3-(4-ethoxyphenyl)-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5121741
1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methylphenyl)urea
CID 93097810
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
CID 3537236
N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42752297

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea (CID 4262436) is 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)Nc1ccccc1OC.
What is the InChIKey of 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is CHYUKJJXVWHYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-5-6-19-35(33(39)34-25-12-7-10-16-30(25)42-4)22-31(38)37-27-14-9-8-13-26(27)36-20-11-15-28(36)32(37)24-21-23(40-2)17-18-29(24)41-3/h7-18,20-21,32H,5-6,19,22H2,1-4H3,(H,34,39).
What are the key properties of 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea?
1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 568.67 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 4262436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).