1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H23N3O — CID 3477899

IUPAC1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C25H23N3O/c1-24(2,3)23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3
InChIKeyBFKBPYMBHZFZPB-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.70
Rot. Bonds2

About 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3477899) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3477899
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3ccccc3N12
InChIInChI=1S/C25H23N3O/c1-24(2,3)23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3
InChIKeyBFKBPYMBHZFZPB-UHFFFAOYSA-N
XLogP4.70
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3477899) is 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(C)(C)C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3ccccc3N12.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is BFKBPYMBHZFZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-24(2,3)23(29)22-21(18-10-5-4-6-11-18)25(15-26,16-27)20-14-13-17-9-7-8-12-19(17)28(20)22/h4-14,20-22H,1-3H3.
What are the key properties of 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 381.48 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3477899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).