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Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

C40H50N6O4 — CID 139122442

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC.CCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC
InChIInChI=1S/2C20H25N3O2/c2*1-5-14-13(3)18(23-17(14)19(24)25-6-2)20(4,15-9-7-11-21-15)16-10-8-12-22-16/h2*7-12,21-23H,5-6H2,1-4H3
InChIKeyDUJKMDNYAJCTAE-UHFFFAOYSA-N
MW678.88 g/mol
LogP8.15
Rot. Bonds12

About Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 139122442) has the molecular formula C40H50N6O4 and a molecular weight of 678.88 g/mol. Its IUPAC name is ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameEthyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID139122442
Molecular FormulaC40H50N6O4
Molecular Weight678.88 g/mol
Exact Mass678.39
IUPAC Nameethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC.CCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC
InChIInChI=1S/2C20H25N3O2/c2*1-5-14-13(3)18(23-17(14)19(24)25-6-2)20(4,15-9-7-11-21-15)16-10-8-12-22-16/h2*7-12,21-23H,5-6H2,1-4H3
InChIKeyDUJKMDNYAJCTAE-UHFFFAOYSA-N
XLogP8.15
TPSA147.34 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 58.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (CID 139122442) is ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC.CCOC(=O)c1[nH]c(C(C)(c2ccc[nH]2)c2ccc[nH]2)c(C)c1CC.
What is the InChIKey of Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is DUJKMDNYAJCTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N3O2/c2*1-5-14-13(3)18(23-17(14)19(24)25-6-2)20(4,15-9-7-11-21-15)16-10-8-12-22-16/h2*7-12,21-23H,5-6H2,1-4H3.
What are the key properties of Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 678.88 g/mol, XLogP of 8.15, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 139122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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