tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate

C14H15F3INO2 — CID 174617613

IUPACtert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Nc2ccc(C(F)(F)F)cc2C1I
InChIInChI=1S/C14H15F3INO2/c1-13(2,3)21-12(20)11-10(18)8-6-7(14(15,16)17)4-5-9(8)19-11/h4-6,10-11,19H,1-3H3
InChIKeyHUVMMPSLDMXKKU-UHFFFAOYSA-N
MW413.18 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate

tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 174617613) has the molecular formula C14H15F3INO2 and a molecular weight of 413.18 g/mol. Its IUPAC name is tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID174617613
Molecular FormulaC14H15F3INO2
Molecular Weight413.18 g/mol
Exact Mass413.01
IUPAC Nametert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Nc2ccc(C(F)(F)F)cc2C1I
InChIInChI=1S/C14H15F3INO2/c1-13(2,3)21-12(20)11-10(18)8-6-7(14(15,16)17)4-5-9(8)19-11/h4-6,10-11,19H,1-3H3
InChIKeyHUVMMPSLDMXKKU-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate 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 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 68606601
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl 1-[2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118551044
[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl] cyclopropanecarboxylate
CID 175237979
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
[2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]carbamic acid
CID 22394216
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]boronic acid
CID 69128224
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 153314306
tert-butyl N-[(2R,3S)-2-methyl-4-oxo-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 67076806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate (CID 174617613) is tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)C1Nc2ccc(C(F)(F)F)cc2C1I.
What is the InChIKey of tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is HUVMMPSLDMXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3INO2/c1-13(2,3)21-12(20)11-10(18)8-6-7(14(15,16)17)4-5-9(8)19-11/h4-6,10-11,19H,1-3H3.
What are the key properties of tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate?
tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 413.18 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 174617613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).