ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate

C30H23BrN2O5 — CID 98463648

About ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate

ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate (PubChem CID 98463648) has the molecular formula C30H23BrN2O5 and a molecular weight of 571.43 g/mol. Its IUPAC name is ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate
• PubChem CID: 98463648
• Molecular Formula: C30H23BrN2O5
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.08
• IUPAC Name: ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate
• SMILES: CCOC(=O)C1=C[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1
• InChI: InChI=1S/C30H23BrN2O5/c1-2-38-30(37)19-14-15-32-23(16-19)24-25(26(32)27(34)18-10-12-20(31)13-11-18)29(36)33(28(24)35)22-9-5-7-17-6-3-4-8-21(17)22/h3-16,23-26H,2H2,1H3/t23-,24+,25-,26+/m0/s1
• InChIKey: PSEPXSCJOICYKQ-ROXDYWFKSA-N
• XLogP: 4.66
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate?

The IUPAC name of ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate (CID 98463648) is ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate.

What is the SMILES notation for ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate?

The canonical SMILES for ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate is CCOC(=O)C1=C[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Br)cc3)N2C=C1.

What is the InChIKey of ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate?

The InChIKey is PSEPXSCJOICYKQ-ROXDYWFKSA-N. The full InChI is InChI=1S/C30H23BrN2O5/c1-2-38-30(37)19-14-15-32-23(16-19)24-25(26(32)27(34)18-10-12-20(31)13-11-18)29(36)33(28(24)35)22-9-5-7-17-6-3-4-8-21(17)22/h3-16,23-26H,2H2,1H3/t23-,24+,25-,26+/m0/s1.

What are the key properties of ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate?

ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate has a molecular weight of 571.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,4R,9aS,9bS)-4-(4-bromobenzoyl)-2-naphthalen-1-yl-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carboxylate is sourced from PubChem (CID 98463648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).