tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate

C16H20FIN2O2 — CID 22612704

IUPACtert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
SMILESCC(Cn1ccc2cc(F)c(I)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FIN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-12(17)13(18)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21)
InChIKeyNMMLVJZEIHXTIW-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate

tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate (PubChem CID 22612704) has the molecular formula C16H20FIN2O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
PubChem CID22612704
Molecular FormulaC16H20FIN2O2
Molecular Weight418.25 g/mol
Exact Mass418.06
IUPAC Nametert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
SMILESCC(Cn1ccc2cc(F)c(I)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20FIN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-12(17)13(18)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21)
InChIKeyNMMLVJZEIHXTIW-UHFFFAOYSA-N
XLogP4.30
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate
CID 54119275
tert-butyl N-[(2S)-1-[5-fluoro-6-(trifluoromethyl)indol-1-yl]propan-2-yl]carbamate
CID 54047981
1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopyridine-4-carboxylic acid
CID 175531214
5-fluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylic acid
CID 175390386
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-3-carboxylate
CID 167442348
methyl 5-fluoro-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylate
CID 167472218
tert-butyl N-[1-(8,9-dihydro-7H-pyrano[2,3-g]indol-1-yl)propan-2-yl]carbamate
CID 22282652
5-fluoro-1-(2-methylpropyl)indole-6-carboxylic acid
CID 171845746
tert-butyl N-[(2S)-1-(3-ethyl-6-fluoroindazol-1-yl)propan-2-yl]carbamate
CID 54245996
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517
5-chloro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxopyridine-3-carboxylic acid
CID 175531121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate (CID 22612704) is tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate is CC(Cn1ccc2cc(F)c(I)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate?
The InChIKey is NMMLVJZEIHXTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FIN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-12(17)13(18)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate has a molecular weight of 418.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-fluoro-6-iodoindol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 22612704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).