(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C23H18BrN3O2 — CID 6552428

IUPAC(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N
InChIInChI=1S/C23H18BrN3O2/c1-14(28)22-21(17-11-16(24)8-9-19(17)29-2)23(12-25,13-26)20-10-7-15-5-3-4-6-18(15)27(20)22/h3-11,20-22H,1-2H3/t20-,21-,22-/m1/s1
InChIKeyVUSNCTCZOOUHEM-YPAWHYETSA-N
MW448.32 g/mol
LogP4.45
Rot. Bonds3

About (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6552428) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6552428
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N
InChIInChI=1S/C23H18BrN3O2/c1-14(28)22-21(17-11-16(24)8-9-19(17)29-2)23(12-25,13-26)20-10-7-15-5-3-4-6-18(15)27(20)22/h3-11,20-22H,1-2H3/t20-,21-,22-/m1/s1
InChIKeyVUSNCTCZOOUHEM-YPAWHYETSA-N
XLogP4.45
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6552428) is (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N.
What is the InChIKey of (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is VUSNCTCZOOUHEM-YPAWHYETSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-14(28)22-21(17-11-16(24)8-9-19(17)29-2)23(12-25,13-26)20-10-7-15-5-3-4-6-18(15)27(20)22/h3-11,20-22H,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 448.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6552428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).