(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C22H16IN3O — CID 1039986

IUPAC(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccccc2I)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C22H16IN3O/c1-14(27)21-20(16-7-3-4-8-17(16)23)22(12-24,13-25)19-11-10-15-6-2-5-9-18(15)26(19)21/h2-11,19-21H,1H3/t19-,20+,21+/m1/s1
InChIKeyXYKXLHPMZWXPPW-HKBOAZHASA-N
MW465.29 g/mol
LogP4.28
Rot. Bonds2

About (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 1039986) has the molecular formula C22H16IN3O and a molecular weight of 465.29 g/mol. Its IUPAC name is (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID1039986
Molecular FormulaC22H16IN3O
Molecular Weight465.29 g/mol
Exact Mass465.03
IUPAC Name(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccccc2I)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C22H16IN3O/c1-14(27)21-20(16-7-3-4-8-17(16)23)22(12-24,13-25)19-11-10-15-6-2-5-9-18(15)26(19)21/h2-11,19-21H,1H3/t19-,20+,21+/m1/s1
InChIKeyXYKXLHPMZWXPPW-HKBOAZHASA-N
XLogP4.28
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(adamantane-1-carbonyl)-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5028793
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3678781
(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6552428
(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6949512
(1S,2S,3aR)-1-(2-iodophenyl)-2-(4-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 171981240
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,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
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 1039986) is (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(=O)[C@H]1[C@H](c2ccccc2I)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is XYKXLHPMZWXPPW-HKBOAZHASA-N. The full InChI is InChI=1S/C22H16IN3O/c1-14(27)21-20(16-7-3-4-8-17(16)23)22(12-24,13-25)19-11-10-15-6-2-5-9-18(15)26(19)21/h2-11,19-21H,1H3/t19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 465.29 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 1039986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).