tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate

C16H20ClFN2O2 — CID 10958374

IUPACtert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cn1ccc2cc(F)c(Cl)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-13(18)12(17)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21)/t10-/m0/s1
InChIKeySKYZLTUUFRPMFZ-JTQLQIEISA-N
MW326.80 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate (PubChem CID 10958374) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
PubChem CID10958374
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Nametert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cn1ccc2cc(F)c(Cl)cc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-13(18)12(17)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21)/t10-/m0/s1
InChIKeySKYZLTUUFRPMFZ-JTQLQIEISA-N
XLogP4.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate (1:1)
CID 6446435
(S)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 3045227
(R)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-amine
CID 5745501
1-[2-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-ethyl]-imidazolidin-2-one
CID 10645487
1-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,3-dimethyl-urea
CID 10026395
2-Imidazolidinone,1-[2-[4-[6-chloro-3-(4-fluorophenyl)-1h-indol-1-yl]-1-piperidinyl]ethyl]-
CID 10094822
3-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10321160
1-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-3-isopropyl-1-methyl-urea
CID 10322519
(2S)-1-(4-chloro-5-fluoroindol-1-yl)propan-2-amine
CID 10704473
(2R)-1-(4-chloro-5-fluoroindol-1-yl)propan-2-amine
CID 10823155
3-[(4-chlorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10026337
1-[3-({2-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-propyl]-imidazolidin-2-one
CID 10432755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate (CID 10958374) is tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate is C[C@@H](Cn1ccc2cc(F)c(Cl)cc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate?
The InChIKey is SKYZLTUUFRPMFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-10(19-15(21)22-16(2,3)4)9-20-6-5-11-7-13(18)12(17)8-14(11)20/h5-8,10H,9H2,1-4H3,(H,19,21)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate has a molecular weight of 326.80 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 10958374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).