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

C31H29ClN4O2 — CID 42752587

IUPAC3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc(C)c(Cl)c2)C2CC2)cc1
InChIInChI=1S/C31H29ClN4O2/c1-20-9-12-22(13-10-20)30-28-8-5-17-34(28)26-6-3-4-7-27(26)36(30)29(37)19-35(24-15-16-24)31(38)33-23-14-11-21(2)25(32)18-23/h3-14,17-18,24,30H,15-16,19H2,1-2H3,(H,33,38)
InChIKeyWPDIVJNBDQZHLK-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.88
Rot. Bonds5

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

3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 42752587) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
PubChem CID42752587
Molecular FormulaC31H29ClN4O2
Molecular Weight525.05 g/mol
Exact Mass524.20
IUPAC Name3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc(C)c(Cl)c2)C2CC2)cc1
InChIInChI=1S/C31H29ClN4O2/c1-20-9-12-22(13-10-20)30-28-8-5-17-34(28)26-6-3-4-7-27(26)36(30)29(37)19-35(24-15-16-24)31(38)33-23-14-11-21(2)25(32)18-23/h3-14,17-18,24,30H,15-16,19H2,1-2H3,(H,33,38)
InChIKeyWPDIVJNBDQZHLK-UHFFFAOYSA-N
XLogP6.88
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-3-(3,4-dimethylphenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]urea
CID 42752572
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-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42752569
3-(3-chlorophenyl)-1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3552542
N-cyclopropyl-2,2-dimethyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752221
1-[2-[(4R)-4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(4-nitrophenyl)urea
CID 98359578
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-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 4984452
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-naphthalen-1-ylurea
CID 42659697
1-cyclopropyl-3-(4-ethoxyphenyl)-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 3387654

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The IUPAC name of 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) is 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccc(C)c(Cl)c2)C2CC2)cc1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
The InChIKey is WPDIVJNBDQZHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-20-9-12-22(13-10-20)30-28-8-5-17-34(28)26-6-3-4-7-27(26)36(30)29(37)19-35(24-15-16-24)31(38)33-23-14-11-21(2)25(32)18-23/h3-14,17-18,24,30H,15-16,19H2,1-2H3,(H,33,38).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 525.05 g/mol, XLogP of 6.88, 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-methylphenyl)-1-cyclopropyl-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42752587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).