ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate

C16H17IN2O5 — CID 71599633

IUPACethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)N(C)C)n1-c1ccc(I)cc1
InChIInChI=1S/C16H17IN2O5/c1-4-24-16(23)12-14(21)13(20)11(15(22)18(2)3)19(12)10-7-5-9(17)6-8-10/h5-8,20-21H,4H2,1-3H3
InChIKeyVVTRQWNRKFXCCB-UHFFFAOYSA-N
MW444.23 g/mol
LogP2.37
Rot. Bonds4

About ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate

ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate (PubChem CID 71599633) has the molecular formula C16H17IN2O5 and a molecular weight of 444.23 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
PubChem CID71599633
Molecular FormulaC16H17IN2O5
Molecular Weight444.23 g/mol
Exact Mass444.02
IUPAC Nameethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)N(C)C)n1-c1ccc(I)cc1
InChIInChI=1S/C16H17IN2O5/c1-4-24-16(23)12-14(21)13(20)11(15(22)18(2)3)19(12)10-7-5-9(17)6-8-10/h5-8,20-21H,4H2,1-3H3
InChIKeyVVTRQWNRKFXCCB-UHFFFAOYSA-N
XLogP2.37
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate (CID 71599633) is ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)N(C)C)n1-c1ccc(I)cc1.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate?
The InChIKey is VVTRQWNRKFXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O5/c1-4-24-16(23)12-14(21)13(20)11(15(22)18(2)3)19(12)10-7-5-9(17)6-8-10/h5-8,20-21H,4H2,1-3H3.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate?
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate has a molecular weight of 444.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 71599633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).