ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate

C38H37N3O5 — CID 51346493

About ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate

ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate (PubChem CID 51346493) has the molecular formula C38H37N3O5 and a molecular weight of 615.73 g/mol. Its IUPAC name is ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate.

Molecular Properties

• Compound Name: ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate
• PubChem CID: 51346493
• Molecular Formula: C38H37N3O5
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.27
• IUPAC Name: ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate
• SMILES: CCOC(=O)C1=CN(c2ccc(OC)cc2)C(=C(C)C(=O)OC)C12N(Cc1ccccc1)c1ccccc1N2Cc1ccccc1
• InChI: InChI=1S/C38H37N3O5/c1-5-46-37(43)32-26-39(30-20-22-31(44-3)23-21-30)35(27(2)36(42)45-4)38(32)40(24-28-14-8-6-9-15-28)33-18-12-13-19-34(33)41(38)25-29-16-10-7-11-17-29/h6-23,26H,5,24-25H2,1-4H3
• InChIKey: CCLPHTMHWNGWAZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 71.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate?

The IUPAC name of ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate (CID 51346493) is ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate.

What is the SMILES notation for ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate?

The canonical SMILES for ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate is CCOC(=O)C1=CN(c2ccc(OC)cc2)C(=C(C)C(=O)OC)C12N(Cc1ccccc1)c1ccccc1N2Cc1ccccc1.

What is the InChIKey of ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate?

The InChIKey is CCLPHTMHWNGWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O5/c1-5-46-37(43)32-26-39(30-20-22-31(44-3)23-21-30)35(27(2)36(42)45-4)38(32)40(24-28-14-8-6-9-15-28)33-18-12-13-19-34(33)41(38)25-29-16-10-7-11-17-29/h6-23,26H,5,24-25H2,1-4H3.

What are the key properties of ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate?

ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1,3-dibenzyl-5'-(1-methoxy-1-oxopropan-2-ylidene)-1'-(4-methoxyphenyl)spiro[benzimidazole-2,4'-pyrrole]-3'-carboxylate is sourced from PubChem (CID 51346493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).