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

C16H20ClFN2O2 — CID 66965464

IUPACtert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1c[nH]c2cc(Cl)c(F)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN2O2/c1-9(20-15(21)22-16(2,3)4)5-10-8-19-14-7-12(17)13(18)6-11(10)14/h6-9,19H,5H2,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeyNXAMHWZIBPVSRD-VIFPVBQESA-N
MW326.80 g/mol
LogP4.42
Rot. Bonds3

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

tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 66965464) 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-fluoro-1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID66965464
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Nametert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate
SMILESC[C@@H](Cc1c[nH]c2cc(Cl)c(F)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN2O2/c1-9(20-15(21)22-16(2,3)4)5-10-8-19-14-7-12(17)13(18)6-11(10)14/h6-9,19H,5H2,1-4H3,(H,20,21)/t9-/m0/s1
InChIKeyNXAMHWZIBPVSRD-VIFPVBQESA-N
XLogP4.42
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 ≤ 54.42
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)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate (CID 66965464) is tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate is C[C@@H](Cc1c[nH]c2cc(Cl)c(F)cc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is NXAMHWZIBPVSRD-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-9(20-15(21)22-16(2,3)4)5-10-8-19-14-7-12(17)13(18)6-11(10)14/h6-9,19H,5H2,1-4H3,(H,20,21)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 326.80 g/mol, XLogP of 4.42, 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)-1-(6-chloro-5-fluoro-1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 66965464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).