methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

C23H31N3O5 — CID 137280972

IUPACmethyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCC/N=C/c1[nH]c(Cc2[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c2C)c(CC)c1C
InChIInChI=1S/C23H31N3O5/c1-7-15-13(3)18(12-24-8-2)25-17(15)11-16-14(4)21(23(29)31-6)22(26-16)19(27)9-10-20(28)30-5/h12,25-26H,7-11H2,1-6H3/b24-12+
InChIKeyASEITMMQXUPDOX-WYMPLXKRSA-N
MW429.52 g/mol
LogP3.47
Rot. Bonds10

About methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 137280972) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID137280972
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate
SMILESCC/N=C/c1[nH]c(Cc2[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c2C)c(CC)c1C
InChIInChI=1S/C23H31N3O5/c1-7-15-13(3)18(12-24-8-2)25-17(15)11-16-14(4)21(23(29)31-6)22(26-16)19(27)9-10-20(28)30-5/h12,25-26H,7-11H2,1-6H3/b24-12+
InChIKeyASEITMMQXUPDOX-WYMPLXKRSA-N
XLogP3.47
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate (CID 137280972) is methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is CC/N=C/c1[nH]c(Cc2[nH]c(C(=O)CCC(=O)OC)c(C(=O)OC)c2C)c(CC)c1C.
What is the InChIKey of methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ASEITMMQXUPDOX-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-7-15-13(3)18(12-24-8-2)25-17(15)11-16-14(4)21(23(29)31-6)22(26-16)19(27)9-10-20(28)30-5/h12,25-26H,7-11H2,1-6H3/b24-12+.
What are the key properties of methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-ethyl-5-(ethyliminomethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-2-(4-methoxy-4-oxobutanoyl)-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 137280972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).