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

C30H28ClFN4O2 — CID 3537236

IUPAC1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C30H28ClFN4O2/c1-2-3-18-34(30(38)33-24-10-5-4-9-23(24)32)20-28(37)36-26-12-7-6-11-25(26)35-19-8-13-27(35)29(36)21-14-16-22(31)17-15-21/h4-17,19,29H,2-3,18,20H2,1H3,(H,33,38)
InChIKeyKSADBAGOXVYFES-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.04
Rot. Bonds7

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

1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea (PubChem CID 3537236) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 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-fluorophenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
PubChem CID3537236
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC Name1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C30H28ClFN4O2/c1-2-3-18-34(30(38)33-24-10-5-4-9-23(24)32)20-28(37)36-26-12-7-6-11-25(26)35-19-8-13-27(35)29(36)21-14-16-22(31)17-15-21/h4-17,19,29H,2-3,18,20H2,1H3,(H,33,38)
InChIKeyKSADBAGOXVYFES-UHFFFAOYSA-N
XLogP7.04
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.04
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-(2,4-dimethylphenyl)urea
CID 42660325
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
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-(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-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
3-(2-fluorophenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-ylurea
CID 3948698
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide
CID 5032360

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-fluorophenyl)urea?
The IUPAC name of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea (CID 3537236) is 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)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-fluorophenyl)urea?
The canonical SMILES for 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea?
The InChIKey is KSADBAGOXVYFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-2-3-18-34(30(38)33-24-10-5-4-9-23(24)32)20-28(37)36-26-12-7-6-11-25(26)35-19-8-13-27(35)29(36)21-14-16-22(31)17-15-21/h4-17,19,29H,2-3,18,20H2,1H3,(H,33,38).
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-fluorophenyl)urea?
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea has a molecular weight of 531.03 g/mol, XLogP of 7.04, 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-fluorophenyl)urea is sourced from PubChem (CID 3537236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).