(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide

C16H15ClFN3O2S — CID 171518722

IUPAC(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide
SMILESC[C@H](F)C(=O)NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C16H15ClFN3O2S/c1-9(18)16(22)19-5-11-2-10-3-13(17)15(4-14(10)21-11)23-6-12-7-24-8-20-12/h2-4,7-9,21H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyYYILZTRQPOFHTA-VIFPVBQESA-N
MW367.83 g/mol
LogP3.83
Rot. Bonds6

About (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide

(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide (PubChem CID 171518722) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide
PubChem CID171518722
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC Name(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide
SMILESC[C@H](F)C(=O)NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1
InChIInChI=1S/C16H15ClFN3O2S/c1-9(18)16(22)19-5-11-2-10-3-13(17)15(4-14(10)21-11)23-6-12-7-24-8-20-12/h2-4,7-9,21H,5-6H2,1H3,(H,19,22)/t9-/m0/s1
InChIKeyYYILZTRQPOFHTA-VIFPVBQESA-N
XLogP3.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide?
The IUPAC name of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide (CID 171518722) is (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide.
What is the SMILES notation for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide?
The canonical SMILES for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide is C[C@H](F)C(=O)NCc1cc2cc(Cl)c(OCc3cscn3)cc2[nH]1.
What is the InChIKey of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide?
The InChIKey is YYILZTRQPOFHTA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClFN3O2S/c1-9(18)16(22)19-5-11-2-10-3-13(17)15(4-14(10)21-11)23-6-12-7-24-8-20-12/h2-4,7-9,21H,5-6H2,1H3,(H,19,22)/t9-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide?
(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide has a molecular weight of 367.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluoropropanamide is sourced from PubChem (CID 171518722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).