1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C22H15BrFN3O — CID 3678781

IUPAC1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)C1C(c2cc(Br)ccc2F)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C22H15BrFN3O/c1-13(28)21-20(16-10-15(23)7-8-17(16)24)22(11-25,12-26)19-9-6-14-4-2-3-5-18(14)27(19)21/h2-10,19-21H,1H3
InChIKeyLGADJYVVHLQCHC-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.58
Rot. Bonds2

About 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3678781) has the molecular formula C22H15BrFN3O and a molecular weight of 436.28 g/mol. Its IUPAC name is 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3678781
Molecular FormulaC22H15BrFN3O
Molecular Weight436.28 g/mol
Exact Mass435.04
IUPAC Name1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)C1C(c2cc(Br)ccc2F)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C22H15BrFN3O/c1-13(28)21-20(16-10-15(23)7-8-17(16)24)22(11-25,12-26)19-9-6-14-4-2-3-5-18(14)27(19)21/h2-10,19-21H,1H3
InChIKeyLGADJYVVHLQCHC-UHFFFAOYSA-N
XLogP4.58
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6552428
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1039986
1-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3582692
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414
methyl 4-[(1S,2S,3aR)-1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 6549642
methyl 4-(1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3156379
(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6949512
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
1-(adamantane-1-carbonyl)-7-bromo-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3336210
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6583091

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3678781) is 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(=O)C1C(c2cc(Br)ccc2F)C(C#N)(C#N)C2C=Cc3ccccc3N12.
What is the InChIKey of 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is LGADJYVVHLQCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3O/c1-13(28)21-20(16-10-15(23)7-8-17(16)24)22(11-25,12-26)19-9-6-14-4-2-3-5-18(14)27(19)21/h2-10,19-21H,1H3.
What are the key properties of 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 436.28 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3678781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).