methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate

C16H15IN2O3 — CID 10645226

IUPACmethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(I)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C16H15IN2O3/c1-10-14(17)12(15(18-10)16(21)22-2)8-9-13(20)19-11-6-4-3-5-7-11/h3-9,18H,1-2H3,(H,19,20)/b9-8+
InChIKeyHEZSQXYORCRYTM-CMDGGOBGSA-N
MW410.21 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate

methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10645226) has the molecular formula C16H15IN2O3 and a molecular weight of 410.21 g/mol. Its IUPAC name is methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID10645226
Molecular FormulaC16H15IN2O3
Molecular Weight410.21 g/mol
Exact Mass410.01
IUPAC Namemethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(I)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C16H15IN2O3/c1-10-14(17)12(15(18-10)16(21)22-2)8-9-13(20)19-11-6-4-3-5-7-11/h3-9,18H,1-2H3,(H,19,20)/b9-8+
InChIKeyHEZSQXYORCRYTM-CMDGGOBGSA-N
XLogP3.37
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate (CID 10645226) is methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(I)c1/C=C/C(=O)Nc1ccccc1.
What is the InChIKey of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HEZSQXYORCRYTM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15IN2O3/c1-10-14(17)12(15(18-10)16(21)22-2)8-9-13(20)19-11-6-4-3-5-7-11/h3-9,18H,1-2H3,(H,19,20)/b9-8+.
What are the key properties of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate?
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 410.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).