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

C16H16BrFN4OS — CID 172747016

IUPAC5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCN1CCC2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C16H16BrFN4OS/c1-21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)24-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23)
InChIKeyJWALCCUGIDXUDA-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.67
Rot. Bonds1

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

5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 172747016) has the molecular formula C16H16BrFN4OS and a molecular weight of 411.30 g/mol. Its IUPAC name is 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID172747016
Molecular FormulaC16H16BrFN4OS
Molecular Weight411.30 g/mol
Exact Mass410.02
IUPAC Name5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCN1CCC2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12
InChIInChI=1S/C16H16BrFN4OS/c1-21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)24-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23)
InChIKeyJWALCCUGIDXUDA-UHFFFAOYSA-N
XLogP3.67
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 172747016) is 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is CN1CCC2(C1)CN(C(=O)Nc1ncc(F)s1)c1ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is JWALCCUGIDXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4OS/c1-21-5-4-16(8-21)9-22(12-3-2-10(17)6-11(12)16)15(23)20-14-19-7-13(18)24-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20,23).
What are the key properties of 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 172747016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).