[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C22H21BrN2O — CID 25181238

IUPAC[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(Br)cc1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21BrN2O/c1-15-9-10-16(2)25(15)21-12-11-18(23)14-19(21)22(26)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3
InChIKeyPNPYTVVVCAYNGW-UHFFFAOYSA-N
MW409.33 g/mol
LogP5.45
Rot. Bonds2

About [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 25181238) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID25181238
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccc(C)n1-c1ccc(Br)cc1C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21BrN2O/c1-15-9-10-16(2)25(15)21-12-11-18(23)14-19(21)22(26)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3
InChIKeyPNPYTVVVCAYNGW-UHFFFAOYSA-N
XLogP5.45
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65307202
(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107021560
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
3,4-dihydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829947
3,4-dihydro-2H-quinolin-1-yl-(2,3-dimethylphenyl)methanone
CID 47097545
(2-bromo-3,4,5-trimethoxyphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1183918
[2-(3-bromophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46194295
3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
3,4-dihydro-2H-quinolin-1-yl-(2-methoxyphenyl)methanone
CID 903128
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 25181238) is [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1ccc(C)n1-c1ccc(Br)cc1C(=O)N1CCCc2ccccc21.
What is the InChIKey of [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is PNPYTVVVCAYNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O/c1-15-9-10-16(2)25(15)21-12-11-18(23)14-19(21)22(26)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,14H,5,7,13H2,1-2H3.
What are the key properties of [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 409.33 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2,5-dimethylpyrrol-1-yl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 25181238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).