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

C32H33ClN4O2 — CID 42660325

IUPAC1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C32H33ClN4O2/c1-4-5-18-35(32(39)34-26-17-12-22(2)20-23(26)3)21-30(38)37-28-10-7-6-9-27(28)36-19-8-11-29(36)31(37)24-13-15-25(33)16-14-24/h6-17,19-20,31H,4-5,18,21H2,1-3H3,(H,34,39)
InChIKeyXSVZDPRDDBXCBY-UHFFFAOYSA-N
MW541.10 g/mol
LogP7.52
Rot. Bonds7

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

1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea (PubChem CID 42660325) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea
PubChem CID42660325
Molecular FormulaC32H33ClN4O2
Molecular Weight541.10 g/mol
Exact Mass540.23
IUPAC Name1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C32H33ClN4O2/c1-4-5-18-35(32(39)34-26-17-12-22(2)20-23(26)3)21-30(38)37-28-10-7-6-9-27(28)36-19-8-11-29(36)31(37)24-13-15-25(33)16-14-24/h6-17,19-20,31H,4-5,18,21H2,1-3H3,(H,34,39)
InChIKeyXSVZDPRDDBXCBY-UHFFFAOYSA-N
XLogP7.52
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(4-bromophenyl)-1-butyl-1-[2-[(4S)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407448
1,3-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-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)urea
CID 42659690
ethyl 4-[[butyl-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]benzoate
CID 42659682
1-butyl-1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-cyanophenyl)urea
CID 98407495
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
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
1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3274495

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea?
The IUPAC name of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea (CID 42660325) is 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea.
What is the SMILES notation for 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea?
The canonical SMILES for 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea?
The InChIKey is XSVZDPRDDBXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c1-4-5-18-35(32(39)34-26-17-12-22(2)20-23(26)3)21-30(38)37-28-10-7-6-9-27(28)36-19-8-11-29(36)31(37)24-13-15-25(33)16-14-24/h6-17,19-20,31H,4-5,18,21H2,1-3H3,(H,34,39).
What are the key properties of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea?
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 541.10 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 42660325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).