ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate

C16H17F6N3O2 — CID 7236122

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCC[C@@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)24-8-7-10-9-23-12-6-4-3-5-11(10)12/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyZETZIXQVQJONKM-SNVBAGLBSA-N
MW397.32 g/mol
LogP4.03
Rot. Bonds6

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate (PubChem CID 7236122) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate
PubChem CID7236122
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(NCC[C@@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)24-8-7-10-9-23-12-6-4-3-5-11(10)12/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,26)/t10-/m1/s1
InChIKeyZETZIXQVQJONKM-SNVBAGLBSA-N
XLogP4.03
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]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

ethyl 2,2,2-trifluoro-1-{[2-(3H-indol-3-yl)ethyl]amino}-1-(trifluoromethyl)ethylcarbamate
CID 582649
[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium
CID 7236121
[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3R)-3H-indol-3-yl]ethyl]azanium
CID 7236123
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3R)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate
CID 7236124
ethyl 2,2,2-trifluoro-1-(3H-indol-3-yl)-1-(trifluoromethyl)ethylcarbamate
CID 56689965
N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate
CID 57360456
ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid
CID 57360457
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(3S)-3H-indol-3-yl]propan-2-yl]carbamate
CID 92280317
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(3R)-3H-indol-3-yl]propan-2-yl]carbamate
CID 99640093
ethyl N-(3-aminoindol-3-yl)carbamate
CID 141283881
N-[1-[formyl(methyl)amino]-2-(3H-indol-3-yl)ethyl]formamide
CID 142101410

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate (CID 7236122) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate is CCOC(=O)NC(NCC[C@@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate?
The InChIKey is ZETZIXQVQJONKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c1-2-27-13(26)25-14(15(17,18)19,16(20,21)22)24-8-7-10-9-23-12-6-4-3-5-11(10)12/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,26)/t10-/m1/s1.
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate has a molecular weight of 397.32 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 7236122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).