3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea

C30H29BrN4O2 — CID 5239432

IUPAC3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C30H29BrN4O2/c1-20(2)34(30(37)32-24-10-5-4-9-23(24)31)19-28(36)35-26-12-7-6-11-25(26)33-18-8-13-27(33)29(35)22-16-14-21(3)15-17-22/h4-18,20,29H,19H2,1-3H3,(H,32,37)
InChIKeyDGHWGCIAOJKEBC-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.93
Rot. Bonds5

About 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea

3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (PubChem CID 5239432) has the molecular formula C30H29BrN4O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
PubChem CID5239432
Molecular FormulaC30H29BrN4O2
Molecular Weight557.49 g/mol
Exact Mass556.15
IUPAC Name3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C30H29BrN4O2/c1-20(2)34(30(37)32-24-10-5-4-9-23(24)31)19-28(36)35-26-12-7-6-11-25(26)33-18-8-13-27(33)29(35)22-16-14-21(3)15-17-22/h4-18,20,29H,19H2,1-3H3,(H,32,37)
InChIKeyDGHWGCIAOJKEBC-UHFFFAOYSA-N
XLogP6.93
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
CID 3645377
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-phenyl-1-propan-2-ylurea
CID 3969778
3-(2-ethoxyphenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 42752576
3-(2-fluorophenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-ylurea
CID 3948698
3-(3-chlorophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5136542
1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
CID 46118485
3-(2-bromophenyl)-1-cyclopropyl-1-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 5008165
N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42659564
N-[2-[(4S)-4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 93098094
N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 42752166
1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(4-methylsulfanylphenyl)-1-propan-2-ylurea
CID 4297636
1-[2-[(4R)-4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
CID 98425838

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The IUPAC name of 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea (CID 5239432) is 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2ccccc2Br)C(C)C)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
The InChIKey is DGHWGCIAOJKEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2/c1-20(2)34(30(37)32-24-10-5-4-9-23(24)31)19-28(36)35-26-12-7-6-11-25(26)33-18-8-13-27(33)29(35)22-16-14-21(3)15-17-22/h4-18,20,29H,19H2,1-3H3,(H,32,37).
What are the key properties of 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea?
3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea has a molecular weight of 557.49 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea is sourced from PubChem (CID 5239432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).