tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate

C13H15IN2O2 — CID 156865208

IUPACtert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3,(H,16,17)
InChIKeyKNRICAZYSIIRPU-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate

tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate (PubChem CID 156865208) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
PubChem CID156865208
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Nametert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c[nH]c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3,(H,16,17)
InChIKeyKNRICAZYSIIRPU-UHFFFAOYSA-N
XLogP4.12
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(2-hydroxypropyl)-1H-indol-3-yl]carbamate
CID 167467699
tert-butyl 5-iodo-1H-indole-3-carboxylate
CID 69020976
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 174316545
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
CID 71186727
tert-butyl N-[5-(2-methoxyethoxy)-1H-pyrrolo[3,2-b]pyridin-3-yl]carbamate
CID 156565952
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
CID 138675843
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
CID 148605244
tert-butyl N-(2-methyl-1H-indol-4-yl)carbamate
CID 134485440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate (CID 156865208) is tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate is CC(C)(C)OC(=O)Nc1c[nH]c2ccc(I)cc12.
What is the InChIKey of tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate?
The InChIKey is KNRICAZYSIIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-13(2,3)18-12(17)16-11-7-15-10-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate?
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate has a molecular weight of 358.18 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate is sourced from PubChem (CID 156865208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).