tert-butyl formate;5-iodo-1H-indole

C13H16INO2 — CID 174574290

IUPACtert-butyl formate;5-iodo-1H-indole
SMILESCC(C)(C)OC=O.Ic1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6IN.C5H10O2/c9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,3)7-4-6/h1-5,10H;4H,1-3H3
InChIKeyUXUWYGFAZKYGRS-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl formate;5-iodo-1H-indole

tert-butyl formate;5-iodo-1H-indole (PubChem CID 174574290) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is tert-butyl formate;5-iodo-1H-indole.

Molecular Properties

Compound Nametert-butyl formate;5-iodo-1H-indole
PubChem CID174574290
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Nametert-butyl formate;5-iodo-1H-indole
SMILESCC(C)(C)OC=O.Ic1ccc2[nH]ccc2c1
InChIInChI=1S/C8H6IN.C5H10O2/c9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,3)7-4-6/h1-5,10H;4H,1-3H3
InChIKeyUXUWYGFAZKYGRS-UHFFFAOYSA-N
XLogP3.73
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;5-nitro-1H-indole
CID 175288118
tert-butyl formate;1-(1H-indol-5-yl)ethanone
CID 174513916
tert-butyl formate;6-fluoro-5-methyl-1H-indole
CID 174455611
tert-butyl formate;2-(1H-indol-5-yl)acetonitrile
CID 174767492
2-fluoro-2-(1H-indol-5-yl)propanal
CID 174565115
tert-butyl formate;6-piperazin-1-yl-1H-indole
CID 175263131
tert-butyl formate;7-phenyl-1H-indol-5-amine
CID 174767413
tert-butyl formate;1-(1H-indol-5-yl)-3-(4-methyl-3-pyridinyl)imidazolidin-2-one
CID 174664190
ethyl formate;1H-indol-5-amine
CID 157059520
5-[(Z)-2-chloroethenyl]-1H-indole
CID 145444556
1H-indol-5-yl methanesulfinate
CID 57242710
2-(1H-indol-5-yl)-2-methylpropan-1-amine
CID 116996128

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-iodo-1H-indole?
The IUPAC name of tert-butyl formate;5-iodo-1H-indole (CID 174574290) is tert-butyl formate;5-iodo-1H-indole.
What is the SMILES notation for tert-butyl formate;5-iodo-1H-indole?
The canonical SMILES for tert-butyl formate;5-iodo-1H-indole is CC(C)(C)OC=O.Ic1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl formate;5-iodo-1H-indole?
The InChIKey is UXUWYGFAZKYGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN.C5H10O2/c9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,3)7-4-6/h1-5,10H;4H,1-3H3.
What are the key properties of tert-butyl formate;5-iodo-1H-indole?
tert-butyl formate;5-iodo-1H-indole has a molecular weight of 345.18 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-iodo-1H-indole is sourced from PubChem (CID 174574290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).