[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium

C16H18F6N3O2+ — CID 7236121

IUPAC[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium
SMILESCCOC(=O)NC([NH2+]CC[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)/p+1/t10-/m1/s1
InChIKeyZETZIXQVQJONKM-SNVBAGLBSA-O
MW398.33 g/mol
LogP3.01
Rot. Bonds6

About [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium

[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium (PubChem CID 7236121) has the molecular formula C16H18F6N3O2+ and a molecular weight of 398.33 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium
PubChem CID7236121
Molecular FormulaC16H18F6N3O2+
Molecular Weight398.33 g/mol
Exact Mass398.13
IUPAC Name[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium
SMILESCCOC(=O)NC([NH2+]CC[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)/p+1/t10-/m1/s1
InChIKeyZETZIXQVQJONKM-SNVBAGLBSA-O
XLogP3.01
TPSA67.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,2-trifluoro-1-{[2-(3H-indol-3-yl)ethyl]amino}-1-(trifluoromethyl)ethylcarbamate
CID 582649
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-[(3S)-3H-indol-3-yl]ethylamino]propan-2-yl]carbamate
CID 7236122
[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 [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium (CID 7236121) is [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium is CCOC(=O)NC([NH2+]CC[C@@H]1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium?
The InChIKey is ZETZIXQVQJONKM-SNVBAGLBSA-O. 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)/p+1/t10-/m1/s1.
What are the key properties of [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium?
[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium has a molecular weight of 398.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-[2-[(3S)-3H-indol-3-yl]ethyl]azanium is sourced from PubChem (CID 7236121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).