tert-butyl 5-iodo-1H-indole-3-carboxylate

C13H14INO2 — CID 69020976

IUPACtert-butyl 5-iodo-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2ccc(I)cc12
InChIInChI=1S/C13H14INO2/c1-13(2,3)17-12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3
InChIKeyLNQFGWYEEZVUCN-UHFFFAOYSA-N
MW343.16 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl 5-iodo-1H-indole-3-carboxylate

tert-butyl 5-iodo-1H-indole-3-carboxylate (PubChem CID 69020976) has the molecular formula C13H14INO2 and a molecular weight of 343.16 g/mol. Its IUPAC name is tert-butyl 5-iodo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-iodo-1H-indole-3-carboxylate
PubChem CID69020976
Molecular FormulaC13H14INO2
Molecular Weight343.16 g/mol
Exact Mass343.01
IUPAC Nametert-butyl 5-iodo-1H-indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c[nH]c2ccc(I)cc12
InChIInChI=1S/C13H14INO2/c1-13(2,3)17-12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3
InChIKeyLNQFGWYEEZVUCN-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 ≤ 500343.16
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl 6-tert-butyl-1H-indole-3-carboxylate
CID 70065899
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
6-iodo-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 143617147
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
(5-iodo-1H-indol-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 178155287
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
(5-iodo-1H-indol-3-yl)-pyrrolidin-2-ylmethanone
CID 162765620
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl 3-iodobenzoate
CID 18386959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 5-iodo-1H-indole-3-carboxylate (CID 69020976) is tert-butyl 5-iodo-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-iodo-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-iodo-1H-indole-3-carboxylate is CC(C)(C)OC(=O)c1c[nH]c2ccc(I)cc12.
What is the InChIKey of tert-butyl 5-iodo-1H-indole-3-carboxylate?
The InChIKey is LNQFGWYEEZVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2/c1-13(2,3)17-12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3.
What are the key properties of tert-butyl 5-iodo-1H-indole-3-carboxylate?
tert-butyl 5-iodo-1H-indole-3-carboxylate has a molecular weight of 343.16 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 5-iodo-1H-indole-3-carboxylate is sourced from PubChem (CID 69020976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).