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

C29H24ClFN4O2 — CID 3552542

IUPAC3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C29H24ClFN4O2/c30-20-5-3-6-22(17-20)32-29(37)34(23-14-15-23)18-27(36)35-25-8-2-1-7-24(25)33-16-4-9-26(33)28(35)19-10-12-21(31)13-11-19/h1-13,16-17,23,28H,14-15,18H2,(H,32,37)
InChIKeyJHGKSQFJDMPZKB-UHFFFAOYSA-N
MW514.99 g/mol
LogP6.40
Rot. Bonds5

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

3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 3552542) has the molecular formula C29H24ClFN4O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID3552542
Molecular FormulaC29H24ClFN4O2
Molecular Weight514.99 g/mol
Exact Mass514.16
IUPAC Name3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESO=C(Nc1cccc(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
InChIInChI=1S/C29H24ClFN4O2/c30-20-5-3-6-22(17-20)32-29(37)34(23-14-15-23)18-27(36)35-25-8-2-1-7-24(25)33-16-4-9-26(33)28(35)19-10-12-21(31)13-11-19/h1-13,16-17,23,28H,14-15,18H2,(H,32,37)
InChIKeyJHGKSQFJDMPZKB-UHFFFAOYSA-N
XLogP6.40
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
CID 42752473
3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea
CID 42752649
1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 4984452
1-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654
1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
CID 42752638
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-naphthalen-1-ylurea
CID 42659697
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752587
1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea
CID 42659753
1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5212892
3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4305546
1-cyclopropyl-3-(3,4-dimethylphenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]urea
CID 42752572
1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
CID 98359578

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 3552542) is 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is O=C(Nc1cccc(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is JHGKSQFJDMPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2/c30-20-5-3-6-22(17-20)32-29(37)34(23-14-15-23)18-27(36)35-25-8-2-1-7-24(25)33-16-4-9-26(33)28(35)19-10-12-21(31)13-11-19/h1-13,16-17,23,28H,14-15,18H2,(H,32,37).
What are the key properties of 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 514.99 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 3552542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).