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

C34H32N4O2 — CID 3645377

IUPAC1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C34H32N4O2/c1-23(2)37(34(40)35-28-13-8-11-25-10-4-5-12-27(25)28)22-32(39)38-30-15-7-6-14-29(30)36-21-9-16-31(36)33(38)26-19-17-24(3)18-20-26/h4-21,23,33H,22H2,1-3H3,(H,35,40)
InChIKeyMICPQSZTUSSDHI-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.32
Rot. Bonds5

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

1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea (PubChem CID 3645377) has the molecular formula C34H32N4O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
PubChem CID3645377
Molecular FormulaC34H32N4O2
Molecular Weight528.66 g/mol
Exact Mass528.25
IUPAC Name1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea
SMILESCc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C34H32N4O2/c1-23(2)37(34(40)35-28-13-8-11-25-10-4-5-12-27(25)28)22-32(39)38-30-15-7-6-14-29(30)36-21-9-16-31(36)33(38)26-19-17-24(3)18-20-26/h4-21,23,33H,22H2,1-3H3,(H,35,40)
InChIKeyMICPQSZTUSSDHI-UHFFFAOYSA-N
XLogP7.32
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5239432
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
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-(3-chlorophenyl)-1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-propan-2-ylurea
CID 5136542
3-(2-fluorophenyl)-1-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]-1-propan-2-ylurea
CID 3948698
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
1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-1-cyclopropyl-3-naphthalen-1-ylurea
CID 42659697
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The IUPAC name of 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) is 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea is Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1.
What is the InChIKey of 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
The InChIKey is MICPQSZTUSSDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O2/c1-23(2)37(34(40)35-28-13-8-11-25-10-4-5-12-27(25)28)22-32(39)38-30-15-7-6-14-29(30)36-21-9-16-31(36)33(38)26-19-17-24(3)18-20-26/h4-21,23,33H,22H2,1-3H3,(H,35,40).
What are the key properties of 1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea?
1-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea has a molecular weight of 528.66 g/mol, XLogP of 7.32, 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-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-naphthalen-1-yl-1-propan-2-ylurea is sourced from PubChem (CID 3645377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).