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

C29H23Cl2FN4O2 — CID 42752649

IUPAC3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C29H23Cl2FN4O2/c30-19-6-3-5-18(15-19)28-26-9-4-14-34(26)24-7-1-2-8-25(24)36(28)27(37)17-35(21-11-12-21)29(38)33-20-10-13-23(32)22(31)16-20/h1-10,13-16,21,28H,11-12,17H2,(H,33,38)
InChIKeyUKURJYKUNCIQTH-UHFFFAOYSA-N
MW549.43 g/mol
LogP7.06
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea (PubChem CID 42752649) has the molecular formula C29H23Cl2FN4O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea
PubChem CID42752649
Molecular FormulaC29H23Cl2FN4O2
Molecular Weight549.43 g/mol
Exact Mass548.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1
InChIInChI=1S/C29H23Cl2FN4O2/c30-19-6-3-5-18(15-19)28-26-9-4-14-34(26)24-7-1-2-8-25(24)36(28)27(37)17-35(21-11-12-21)29(38)33-20-10-13-23(32)22(31)16-20/h1-10,13-16,21,28H,11-12,17H2,(H,33,38)
InChIKeyUKURJYKUNCIQTH-UHFFFAOYSA-N
XLogP7.06
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
CID 42752638
3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3552542
1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2-methoxyphenyl)urea
CID 42659753
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-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752587
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-cyclopropyl-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42752569
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-naphthalen-1-ylurea
CID 42659697
1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
CID 98359578
1-cyclopropyl-3-(4-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5212892
1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 4984452
3-(3-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 4305546

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea (CID 42752649) is 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea is O=C(Nc1ccc(F)c(Cl)c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C1CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea?
The InChIKey is UKURJYKUNCIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN4O2/c30-19-6-3-5-18(15-19)28-26-9-4-14-34(26)24-7-1-2-8-25(24)36(28)27(37)17-35(21-11-12-21)29(38)33-20-10-13-23(32)22(31)16-20/h1-10,13-16,21,28H,11-12,17H2,(H,33,38).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea?
3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea has a molecular weight of 549.43 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropylurea is sourced from PubChem (CID 42752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).