methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate

C29H21N3O3 — CID 3394324

About methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate

methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate (PubChem CID 3394324) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
• PubChem CID: 3394324
• Molecular Formula: C29H21N3O3
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.16
• IUPAC Name: methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1
• InChI: InChI=1S/C29H21N3O3/c1-35-28(34)22-13-11-20(12-14-22)25-26(27(33)21-8-3-2-4-9-21)32-23-10-6-5-7-19(23)15-16-24(32)29(25,17-30)18-31/h2-16,24-26H,1H3
• InChIKey: CROSKBCVGFKWNR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 94.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate?

The IUPAC name of methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate (CID 3394324) is methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate.

What is the SMILES notation for methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate?

The canonical SMILES for methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate is COC(=O)c1ccc(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1.

What is the InChIKey of methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate?

The InChIKey is CROSKBCVGFKWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3/c1-35-28(34)22-13-11-20(12-14-22)25-26(27(33)21-8-3-2-4-9-21)32-23-10-6-5-7-19(23)15-16-24(32)29(25,17-30)18-31/h2-16,24-26H,1H3.

What are the key properties of methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate?

methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate has a molecular weight of 459.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate is sourced from PubChem (CID 3394324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).