ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid

C16H17F6N3O2 — CID 57360457

IUPACethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid
SMILESCCN(C(=O)O)C(NCCC1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-25(13(26)27)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,26,27)
InChIKeyNMNSVZFBYOHGTL-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.29
Rot. Bonds6

About ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid

ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid (PubChem CID 57360457) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid
PubChem CID57360457
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Nameethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid
SMILESCCN(C(=O)O)C(NCCC1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c1-2-25(13(26)27)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,26,27)
InChIKeyNMNSVZFBYOHGTL-UHFFFAOYSA-N
XLogP4.29
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.29
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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide
CID 135892630
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
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
N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate
CID 57360456
2-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]spiro[indole-3,4'-piperidine]-1'-carboxamide
CID 132313561
N-(4,4-difluorocyclohexyl)-4-(4-ethyl-1H-carbazol-1-yl)piperidine-1-carboxamide
CID 150479035
(3-Aminoindol-3-yl)-ethylcarbamic acid
CID 66608180
N-[1-[formyl(methyl)amino]-2-(3H-indol-3-yl)ethyl]formamide
CID 142101410

Frequently Asked Questions

What is the IUPAC name of ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid?
The IUPAC name of ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid (CID 57360457) is ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid.
What is the SMILES notation for ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid?
The canonical SMILES for ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid is CCN(C(=O)O)C(NCCC1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid?
The InChIKey is NMNSVZFBYOHGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c1-2-25(13(26)27)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,26,27).
What are the key properties of ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid?
ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid has a molecular weight of 397.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamic acid is sourced from PubChem (CID 57360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).