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

C19H26N2O4 — CID 631414

IUPACethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3
InChIKeyOKJWYTQBIRWUFJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 631414) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID631414
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2C)c(C)c1C
InChIInChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3
InChIKeyOKJWYTQBIRWUFJ-UHFFFAOYSA-N
XLogP3.52
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 631414) is ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2C)c(C)c1C.
What is the InChIKey of ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OKJWYTQBIRWUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3.
What are the key properties of ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 631414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).