tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate

C16H20ClFN2O2 — CID 66965465

IUPACtert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)c1c[nH]c2cc(Cl)c(F)cc12
InChIInChI=1S/C16H20ClFN2O2/c1-9(7-20-15(21)22-16(2,3)4)11-8-19-14-6-12(17)13(18)5-10(11)14/h5-6,8-9,19H,7H2,1-4H3,(H,20,21)/t9-/m1/s1
InChIKeyIHWJYVOQDQXOPE-SECBINFHSA-N
MW326.80 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate

tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate (PubChem CID 66965465) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate
PubChem CID66965465
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Nametert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)c1c[nH]c2cc(Cl)c(F)cc12
InChIInChI=1S/C16H20ClFN2O2/c1-9(7-20-15(21)22-16(2,3)4)11-8-19-14-6-12(17)13(18)5-10(11)14/h5-6,8-9,19H,7H2,1-4H3,(H,20,21)/t9-/m1/s1
InChIKeyIHWJYVOQDQXOPE-SECBINFHSA-N
XLogP4.59
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate (CID 66965465) is tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate is C[C@H](CNC(=O)OC(C)(C)C)c1c[nH]c2cc(Cl)c(F)cc12.
What is the InChIKey of tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate?
The InChIKey is IHWJYVOQDQXOPE-SECBINFHSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-9(7-20-15(21)22-16(2,3)4)11-8-19-14-6-12(17)13(18)5-10(11)14/h5-6,8-9,19H,7H2,1-4H3,(H,20,21)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate?
tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate has a molecular weight of 326.80 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(6-chloro-5-fluoro-1H-indol-3-yl)propyl]carbamate is sourced from PubChem (CID 66965465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).