(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C17H16BrFN4O2S — CID 90449346

IUPAC(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CC[C@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C17H16BrFN4O2S/c1-10(24)22-5-4-17(8-22)9-23(13-3-2-11(18)6-12(13)17)16(25)21-15-20-7-14(19)26-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25)/t17-/m0/s1
InChIKeyXDLURGNKIMAMLL-KRWDZBQOSA-N
MW439.31 g/mol
LogP3.59
Rot. Bonds1

About (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449346) has the molecular formula C17H16BrFN4O2S and a molecular weight of 439.31 g/mol. Its IUPAC name is (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449346
Molecular FormulaC17H16BrFN4O2S
Molecular Weight439.31 g/mol
Exact Mass438.02
IUPAC Name(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCC(=O)N1CC[C@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C17H16BrFN4O2S/c1-10(24)22-5-4-17(8-22)9-23(13-3-2-11(18)6-12(13)17)16(25)21-15-20-7-14(19)26-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25)/t17-/m0/s1
InChIKeyXDLURGNKIMAMLL-KRWDZBQOSA-N
XLogP3.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449346) is (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CC(=O)N1CC[C@]2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12.
What is the InChIKey of (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is XDLURGNKIMAMLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16BrFN4O2S/c1-10(24)22-5-4-17(8-22)9-23(13-3-2-11(18)6-12(13)17)16(25)21-15-20-7-14(19)26-15/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21,25)/t17-/m0/s1.
What are the key properties of (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).