tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

C18H23F3N2O3 — CID 156852033

IUPACtert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(CCN(CC(F)(F)F)C(=O)OC(C)(C)C)c2c(O)cccc21
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23(11-18(19,20)21)9-8-12-10-22(4)13-6-5-7-14(24)15(12)13/h5-7,10,24H,8-9,11H2,1-4H3
InChIKeyXPDOFNQEIDMESE-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 156852033) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID156852033
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(CCN(CC(F)(F)F)C(=O)OC(C)(C)C)c2c(O)cccc21
InChIInChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23(11-18(19,20)21)9-8-12-10-22(4)13-6-5-7-14(24)15(12)13/h5-7,10,24H,8-9,11H2,1-4H3
InChIKeyXPDOFNQEIDMESE-UHFFFAOYSA-N
XLogP4.23
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-methoxyphenyl)methyl-methylamino]ethyl]-1-methylindol-4-ol
CID 156852043
3-[(2-hydroxyphenoxy)methyl]-1-methylindol-4-ol
CID 117171302
tert-butyl N-(3-nitrosopropyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 162566784
methyl 3-[3-[2-(dimethylamino)ethyl]-4-hydroxyindol-1-yl]-2,2-dimethylpropanoate
CID 175587997
cyclopropylmethyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]carbamate
CID 166732599
2-(4-hydroxy-1-methylindol-3-yl)-2-methylpropanoic acid
CID 117119823
tert-butyl N-methyl-N-[1-(1-methylindol-3-yl)-3-oxopropan-2-yl]carbamate
CID 18352713
tert-butyl N-[3-[[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]propyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 170693059
1-(4-hydroxy-1-methylindol-3-yl)ethanone
CID 82655872
(2R)-2-amino-N-[2-(2,3-difluorophenyl)ethyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 70894702
2-[2-(1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 122388919
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
CID 137198208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 156852033) is tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is Cn1cc(CCN(CC(F)(F)F)C(=O)OC(C)(C)C)c2c(O)cccc21.
What is the InChIKey of tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is XPDOFNQEIDMESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,3)26-16(25)23(11-18(19,20)21)9-8-12-10-22(4)13-6-5-7-14(24)15(12)13/h5-7,10,24H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 372.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-hydroxy-1-methylindol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 156852033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).