tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate

C21H20ClF3N2O2 — CID 156881402

IUPACtert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccn(Cc3cccc(C(F)(F)F)c3)c2cc1Cl
InChIInChI=1S/C21H20ClF3N2O2/c1-20(2,3)29-19(28)26-17-10-14-7-8-27(18(14)11-16(17)22)12-13-5-4-6-15(9-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,26,28)
InChIKeyGPGZBRHQLKLBTG-UHFFFAOYSA-N
MW424.85 g/mol
LogP6.71
Rot. Bonds3

About tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate

tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate (PubChem CID 156881402) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate
PubChem CID156881402
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Nametert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccn(Cc3cccc(C(F)(F)F)c3)c2cc1Cl
InChIInChI=1S/C21H20ClF3N2O2/c1-20(2,3)29-19(28)26-17-10-14-7-8-27(18(14)11-16(17)22)12-13-5-4-6-15(9-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,26,28)
InChIKeyGPGZBRHQLKLBTG-UHFFFAOYSA-N
XLogP6.71
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-[1-[(4-chlorophenyl)methylamino]but-3-enyl]indole-1-carboxylate
CID 24204946
tert-butyl (S)-(1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl)carbamate
CID 66965464
tert-butyl (3-(2,2-difluoro-1-phenylvinyl)-1H-indol-5-yl)carbamate
CID 172643204
tert-Butyl 6-chloro-1H-indole-1-carboxylate
CID 25307160
(2E)-3-(1-benzyl-1H-indol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 5924908
tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
CID 10958374
ethyl N-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]carbamate
CID 14947117
ethyl N-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-2-yl]ethyl]carbamate
CID 19019545
N-[3-[1-[[6-chloro-1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048930
N-[3-[1-[[6-chloro-1-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049471
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[1-(pyridin-4-ylmethyl)indol-5-yl]urea
CID 58703460
1,1-Dimethylethyl 6-chloro-3-(2,2,2-trifluoroethyl)-1H-indole-1-carboxylate
CID 59153132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate (CID 156881402) is tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2ccn(Cc3cccc(C(F)(F)F)c3)c2cc1Cl.
What is the InChIKey of tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate?
The InChIKey is GPGZBRHQLKLBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-20(2,3)29-19(28)26-17-10-14-7-8-27(18(14)11-16(17)22)12-13-5-4-6-15(9-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate?
tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate has a molecular weight of 424.85 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]indol-5-yl]carbamate is sourced from PubChem (CID 156881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).