tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate

C17H18INO2 — CID 135002568

IUPACtert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)cc1/C=C/c1ccccc1
InChIInChI=1S/C17H18INO2/c1-17(2,3)21-16(20)19-12-14(18)11-15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyLJWMJKOYSRKSEP-MDZDMXLPSA-N
MW395.24 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate

tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate (PubChem CID 135002568) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
PubChem CID135002568
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Nametert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(I)cc1/C=C/c1ccccc1
InChIInChI=1S/C17H18INO2/c1-17(2,3)21-16(20)19-12-14(18)11-15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+
InChIKeyLJWMJKOYSRKSEP-MDZDMXLPSA-N
XLogP5.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-benzoyl-3-[(E)-2-phenylethenyl]-2-trimethylstannylpyrrole-1-carboxylate
CID 10650030
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-(1-adamantyl)-4-iodopyrrole-1-carboxylate
CID 101472529
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
acetic acid;stilbene
CID 172803728
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate (CID 135002568) is tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(I)cc1/C=C/c1ccccc1.
What is the InChIKey of tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate?
The InChIKey is LJWMJKOYSRKSEP-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H18INO2/c1-17(2,3)21-16(20)19-12-14(18)11-15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+.
What are the key properties of tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate?
tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate has a molecular weight of 395.24 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodo-2-[(E)-2-phenylethenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 135002568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).