tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate

C18H20INO3 — CID 178040968

IUPACtert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C2=CCOCC2)c(I)c2ccccc21
InChIInChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-14-7-5-4-6-13(14)15(19)16(20)12-8-10-22-11-9-12/h4-8H,9-11H2,1-3H3
InChIKeySAWJQCGSHYGIEB-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate

tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate (PubChem CID 178040968) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate
PubChem CID178040968
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Nametert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C2=CCOCC2)c(I)c2ccccc21
InChIInChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-14-7-5-4-6-13(14)15(19)16(20)12-8-10-22-11-9-12/h4-8H,9-11H2,1-3H3
InChIKeySAWJQCGSHYGIEB-UHFFFAOYSA-N
XLogP4.83
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-iodo-2-[1-(methoxymethyl)indol-2-yl]indole-1-carboxylate
CID 101107067
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 6-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydroindole-1-carboxylate
CID 170628687
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl 3-prop-1-en-2-yl-2-trimethylsilyloxyindole-1-carboxylate
CID 102225154
9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate (CID 178040968) is tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate is CC(C)(C)OC(=O)n1c(C2=CCOCC2)c(I)c2ccccc21.
What is the InChIKey of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate?
The InChIKey is SAWJQCGSHYGIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO3/c1-18(2,3)23-17(21)20-14-7-5-4-6-13(14)15(19)16(20)12-8-10-22-11-9-12/h4-8H,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate?
tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate has a molecular weight of 425.27 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-3-iodoindole-1-carboxylate is sourced from PubChem (CID 178040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).