methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate

C14H14INO2 — CID 135385489

IUPACmethyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OC)[nH]c(-c2ccccc2)c1I
InChIInChI=1S/C14H14INO2/c1-3-10-11(15)12(9-7-5-4-6-8-9)16-13(10)14(17)18-2/h4-8,16H,3H2,1-2H3
InChIKeyKEHGOXVXLPJNEC-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.64
Rot. Bonds3

About methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate

methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 135385489) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID135385489
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Namemethyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(C(=O)OC)[nH]c(-c2ccccc2)c1I
InChIInChI=1S/C14H14INO2/c1-3-10-11(15)12(9-7-5-4-6-8-9)16-13(10)14(17)18-2/h4-8,16H,3H2,1-2H3
InChIKeyKEHGOXVXLPJNEC-UHFFFAOYSA-N
XLogP3.64
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate (CID 135385489) is methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate is CCc1c(C(=O)OC)[nH]c(-c2ccccc2)c1I.
What is the InChIKey of methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is KEHGOXVXLPJNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO2/c1-3-10-11(15)12(9-7-5-4-6-8-9)16-13(10)14(17)18-2/h4-8,16H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate?
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 355.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).