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

C29H25ClN4O2 — CID 42752473

IUPAC1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C29H25ClN4O2/c30-21-14-12-20(13-15-21)28-26-11-6-18-32(26)24-9-4-5-10-25(24)34(28)27(35)19-33(23-16-17-23)29(36)31-22-7-2-1-3-8-22/h1-15,18,23,28H,16-17,19H2,(H,31,36)
InChIKeyCCHFAFBNCKZGKY-UHFFFAOYSA-N
MW497.00 g/mol
LogP6.26
Rot. Bonds5

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

1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea (PubChem CID 42752473) has the molecular formula C29H25ClN4O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
PubChem CID42752473
Molecular FormulaC29H25ClN4O2
Molecular Weight497.00 g/mol
Exact Mass496.17
IUPAC Name1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C29H25ClN4O2/c30-21-14-12-20(13-15-21)28-26-11-6-18-32(26)24-9-4-5-10-25(24)34(28)27(35)19-33(23-16-17-23)29(36)31-22-7-2-1-3-8-22/h1-15,18,23,28H,16-17,19H2,(H,31,36)
InChIKeyCCHFAFBNCKZGKY-UHFFFAOYSA-N
XLogP6.26
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-methylphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5212892
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-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-cyclopropyl-2,2-diphenylacetamide
CID 42751862
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-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
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-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-(2,4-dichlorophenyl)urea
CID 42752638
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 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea (CID 42752473) is 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea is O=C(Nc1ccccc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea?
The InChIKey is CCHFAFBNCKZGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2/c30-21-14-12-20(13-15-21)28-26-11-6-18-32(26)24-9-4-5-10-25(24)34(28)27(35)19-33(23-16-17-23)29(36)31-22-7-2-1-3-8-22/h1-15,18,23,28H,16-17,19H2,(H,31,36).
What are the key properties of 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea?
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea has a molecular weight of 497.00 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-phenylurea is sourced from PubChem (CID 42752473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).