ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate

C24H32N2O4 — CID 139189234

About ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate

ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (PubChem CID 139189234) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 139189234
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C#Cc2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC
• InChI: InChI=1S/C24H32N2O4/c1-7-15-17(9-3)21(23(27)29-11-5)25-19(15)13-14-20-16(8-2)18(10-4)22(26-20)24(28)30-12-6/h25-26H,7-12H2,1-6H3
• InChIKey: VAKFFLGPAQBAEG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 84.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (CID 139189234) is ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C#Cc2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC.

What is the InChIKey of ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?

The InChIKey is VAKFFLGPAQBAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-7-15-17(9-3)21(23(27)29-11-5)25-19(15)13-14-20-16(8-2)18(10-4)22(26-20)24(28)30-12-6/h25-26H,7-12H2,1-6H3.

What are the key properties of ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?

ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 139189234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).