1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C27H17Cl2N3O — CID 5209204

IUPAC1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=CC21
InChIInChI=1S/C27H17Cl2N3O/c28-19-11-12-22-18(14-19)10-13-23-27(15-30,16-31)24(20-8-4-5-9-21(20)29)25(32(22)23)26(33)17-6-2-1-3-7-17/h1-14,23-25H
InChIKeyZYFZZXOZBTWZAV-UHFFFAOYSA-N
MW470.36 g/mol
LogP6.28
Rot. Bonds3

About 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 5209204) has the molecular formula C27H17Cl2N3O and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID5209204
Molecular FormulaC27H17Cl2N3O
Molecular Weight470.36 g/mol
Exact Mass469.07
IUPAC Name1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=CC21
InChIInChI=1S/C27H17Cl2N3O/c28-19-11-12-22-18(14-19)10-13-23-27(15-30,16-31)24(20-8-4-5-9-21(20)29)25(32(22)23)26(33)17-6-2-1-3-7-17/h1-14,23-25H
InChIKeyZYFZZXOZBTWZAV-UHFFFAOYSA-N
XLogP6.28
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4918368
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98381364
(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 100906990
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
CID 40961119
7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3697208
(1R,2S,3aS)-1-benzoyl-2-naphthalen-1-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 92752712
2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4582107
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503
(1R,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6577120
(1S,2R,3aS)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7060414

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 5209204) is 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=CC21.
What is the InChIKey of 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is ZYFZZXOZBTWZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O/c28-19-11-12-22-18(14-19)10-13-23-27(15-30,16-31)24(20-8-4-5-9-21(20)29)25(32(22)23)26(33)17-6-2-1-3-7-17/h1-14,23-25H.
What are the key properties of 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 470.36 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 5209204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).