ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C32H29BrN2O6 — CID 124871565

About ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 124871565) has the molecular formula C32H29BrN2O6 and a molecular weight of 617.50 g/mol. Its IUPAC name is ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• PubChem CID: 124871565
• Molecular Formula: C32H29BrN2O6
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.12
• IUPAC Name: ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C32H29BrN2O6/c1-5-41-31(37)32(18-34)27-15-12-19-8-6-7-9-23(19)35(27)29(30(36)21-11-13-24(38-2)22(33)16-21)28(32)20-10-14-25(39-3)26(17-20)40-4/h6-17,27-29H,5H2,1-4H3/t27-,28-,29+,32+/m1/s1
• InChIKey: FPXSAVMIPWIPHN-LEWVKQBFSA-N
• XLogP: 5.80
• TPSA: 98.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The IUPAC name of ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 124871565) is ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

What is the SMILES notation for ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The canonical SMILES for ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccc(OC)c(Br)c2)N2c3ccccc3C=C[C@@H]21.

What is the InChIKey of ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

The InChIKey is FPXSAVMIPWIPHN-LEWVKQBFSA-N. The full InChI is InChI=1S/C32H29BrN2O6/c1-5-41-31(37)32(18-34)27-15-12-19-8-6-7-9-23(19)35(27)29(30(36)21-11-13-24(38-2)22(33)16-21)28(32)20-10-14-25(39-3)26(17-20)40-4/h6-17,27-29H,5H2,1-4H3/t27-,28-,29+,32+/m1/s1.

What are the key properties of ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?

ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 617.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 124871565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).