tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate

C13H13ClFIN2O2 — CID 170550409

IUPACtert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)c2[nH]cc(I)c12
InChIInChI=1S/C13H13ClFIN2O2/c1-13(2,3)20-12(19)18-8-4-6(14)10(15)11-9(8)7(16)5-17-11/h4-5,17H,1-3H3,(H,18,19)
InChIKeyVYAHKQAPTHZLSI-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.91
Rot. Bonds1

About tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate

tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate (PubChem CID 170550409) has the molecular formula C13H13ClFIN2O2 and a molecular weight of 410.61 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate
PubChem CID170550409
Molecular FormulaC13H13ClFIN2O2
Molecular Weight410.61 g/mol
Exact Mass409.97
IUPAC Nametert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)c2[nH]cc(I)c12
InChIInChI=1S/C13H13ClFIN2O2/c1-13(2,3)20-12(19)18-8-4-6(14)10(15)11-9(8)7(16)5-17-11/h4-5,17H,1-3H3,(H,18,19)
InChIKeyVYAHKQAPTHZLSI-UHFFFAOYSA-N
XLogP4.91
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.91
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-[2-(6-chloro-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 54585673
tert-butyl (S)-(1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl)carbamate
CID 66965464
tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
CID 10958374
tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate
CID 66965465
tert-butyl 1-(4-chlorobenzyl)-6-fluoro-1H-indol-4-ylcarbamate
CID 70564826
tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
CID 77212432
tert-butyl (3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamate
CID 118669048
tert-butyl (3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamate
CID 118669053
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-fluoro-1H-indol-4-yl)carbamate
CID 123338668
1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 124143426
[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamic acid
CID 150210135
tert-butyl 4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 150776815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate (CID 170550409) is tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c2[nH]cc(I)c12.
What is the InChIKey of tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate?
The InChIKey is VYAHKQAPTHZLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFIN2O2/c1-13(2,3)20-12(19)18-8-4-6(14)10(15)11-9(8)7(16)5-17-11/h4-5,17H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate?
tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate has a molecular weight of 410.61 g/mol, XLogP of 4.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-7-fluoro-3-iodo-1H-indol-4-yl)carbamate is sourced from PubChem (CID 170550409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).