ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate

C16H15BrN2O3 — CID 10618692

IUPACethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Br)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-2-22-16(21)15-12(13(17)10-18-15)8-9-14(20)19-11-6-4-3-5-7-11/h3-10,18H,2H2,1H3,(H,19,20)/b9-8+
InChIKeyHKQHOKGQARBPTF-CMDGGOBGSA-N
MW363.21 g/mol
LogP3.61
Rot. Bonds5

About ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate

ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 10618692) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
PubChem CID10618692
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Nameethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Br)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-2-22-16(21)15-12(13(17)10-18-15)8-9-14(20)19-11-6-4-3-5-7-11/h3-10,18H,2H2,1H3,(H,19,20)/b9-8+
InChIKeyHKQHOKGQARBPTF-CMDGGOBGSA-N
XLogP3.61
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
CID 10645226
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dibromo-1H-pyrrole-2-carboxylic acid
CID 10364439
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10548427
ethyl 4-[(4-bromo-5-phenylpenta-2,4-dienoyl)amino]benzoate
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CID 10673463
(E)-N,3-diphenylprop-2-enamide;ethane
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3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 10781399
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
ethyl 4-[[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]amino]benzoate
CID 110426664
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate (CID 10618692) is ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(Br)c1/C=C/C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is HKQHOKGQARBPTF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-2-22-16(21)15-12(13(17)10-18-15)8-9-14(20)19-11-6-4-3-5-7-11/h3-10,18H,2H2,1H3,(H,19,20)/b9-8+.
What are the key properties of ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate?
ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 363.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10618692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).