[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate

C21H20INO3 — CID 2425199

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccccc2I)C(C)(C)c2ccccc21
InChIInChI=1S/C21H20INO3/c1-21(2)16-9-5-7-11-18(16)23(3)19(21)12-14(24)13-26-20(25)15-8-4-6-10-17(15)22/h4-12H,13H2,1-3H3/b19-12+
InChIKeyNAKYXRBIDZBXJE-XDHOZWIPSA-N
MW461.30 g/mol
LogP4.33
Rot. Bonds4

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate (PubChem CID 2425199) has the molecular formula C21H20INO3 and a molecular weight of 461.30 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
PubChem CID2425199
Molecular FormulaC21H20INO3
Molecular Weight461.30 g/mol
Exact Mass461.05
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
SMILESCN1/C(=C/C(=O)COC(=O)c2ccccc2I)C(C)(C)c2ccccc21
InChIInChI=1S/C21H20INO3/c1-21(2)16-9-5-7-11-18(16)23(3)19(21)12-14(24)13-26-20(25)15-8-4-6-10-17(15)22/h4-12H,13H2,1-3H3/b19-12+
InChIKeyNAKYXRBIDZBXJE-XDHOZWIPSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-ethoxybenzoate
CID 7668993
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4,5-trimethoxybenzoate
CID 2437996
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-chloro-4-fluorobenzoate
CID 2091913
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 23794524
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate (CID 2425199) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate is CN1/C(=C/C(=O)COC(=O)c2ccccc2I)C(C)(C)c2ccccc21.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate?
The InChIKey is NAKYXRBIDZBXJE-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20INO3/c1-21(2)16-9-5-7-11-18(16)23(3)19(21)12-14(24)13-26-20(25)15-8-4-6-10-17(15)22/h4-12H,13H2,1-3H3/b19-12+.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate has a molecular weight of 461.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate is sourced from PubChem (CID 2425199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).