tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate

C14H18IN3O2 — CID 138461102

IUPACtert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(I)c2ccccc21
InChIInChI=1S/C14H18IN3O2/c1-14(2,3)20-13(19)16-8-9-18-11-7-5-4-6-10(11)12(15)17-18/h4-7H,8-9H2,1-3H3,(H,16,19)
InChIKeyNWYGXLRZVQOGCK-UHFFFAOYSA-N
MW387.22 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate

tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate (PubChem CID 138461102) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
PubChem CID138461102
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC Nametert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(I)c2ccccc21
InChIInChI=1S/C14H18IN3O2/c1-14(2,3)20-13(19)16-8-9-18-11-7-5-4-6-10(11)12(15)17-18/h4-7H,8-9H2,1-3H3,(H,16,19)
InChIKeyNWYGXLRZVQOGCK-UHFFFAOYSA-N
XLogP3.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indazol-3-yl] acetate
CID 174665759
tert-butyl N-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)ethyl]carbamate
CID 11392423
tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
CID 167995619
tert-butyl N-[2-(1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)ethyl]carbamate
CID 118548650
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
tert-butyl N-[2-[5-(hydroxymethyl)-4-phenylpyrazol-1-yl]ethyl]carbamate
CID 134499343
ethyl 3-benzyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
CID 118048152
tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate
CID 54577000
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757
tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
CID 107241393
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate (CID 138461102) is tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nc(I)c2ccccc21.
What is the InChIKey of tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate?
The InChIKey is NWYGXLRZVQOGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O2/c1-14(2,3)20-13(19)16-8-9-18-11-7-5-4-6-10(11)12(15)17-18/h4-7H,8-9H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate has a molecular weight of 387.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 138461102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).