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

C16H16F6N3O2- — CID 57360456

IUPACN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate
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)/p-1
InChIKeyNMNSVZFBYOHGTL-UHFFFAOYSA-M
MW396.31 g/mol
LogP2.95
Rot. Bonds6

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

N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate (PubChem CID 57360456) has the molecular formula C16H16F6N3O2- and a molecular weight of 396.31 g/mol. Its IUPAC name is N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound NameN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate
PubChem CID57360456
Molecular FormulaC16H16F6N3O2-
Molecular Weight396.31 g/mol
Exact Mass396.12
IUPAC NameN-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate
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)/p-1
InChIKeyNMNSVZFBYOHGTL-UHFFFAOYSA-M
XLogP2.95
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[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
ethyl 2,2,2-trifluoro-1-(3H-indol-3-yl)-1-(trifluoromethyl)ethylcarbamate
CID 56689965
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
2-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]spiro[indole-3,4'-piperidine]-1'-carboxamide
CID 132313561
N-(2,2-difluorocyclopentyl)-4-[(1S)-5-methyl-1H-carbazol-1-yl]piperidine-1-carboxamide
CID 149979783
N-(4,4-difluorocyclohexyl)-4-(4-ethyl-1H-carbazol-1-yl)piperidine-1-carboxamide
CID 150479035

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate?
The IUPAC name of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate (CID 57360456) is N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate?
The canonical SMILES for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate is CCN(C(=O)[O-])C(NCCC1C=Nc2ccccc21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate?
The InChIKey is NMNSVZFBYOHGTL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate?
N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate has a molecular weight of 396.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1,1,1,3,3,3-hexafluoro-2-[2-(3H-indol-3-yl)ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 57360456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).