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

C16H14ClFN4O2S — CID 90449354

IUPACN-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(F)cc12
InChIInChI=1S/C16H14ClFN4O2S/c17-13-6-19-14(25-13)20-15(24)22-8-16(3-4-21(7-16)9-23)11-5-10(18)1-2-12(11)22/h1-2,5-6,9H,3-4,7-8H2,(H,19,20,24)
InChIKeyJEGHUOPCBVEUCX-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.09
Rot. Bonds2

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

N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449354) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449354
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESO=CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(F)cc12
InChIInChI=1S/C16H14ClFN4O2S/c17-13-6-19-14(25-13)20-15(24)22-8-16(3-4-21(7-16)9-23)11-5-10(18)1-2-12(11)22/h1-2,5-6,9H,3-4,7-8H2,(H,19,20,24)
InChIKeyJEGHUOPCBVEUCX-UHFFFAOYSA-N
XLogP3.09
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449354) is N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is O=CN1CCC2(C1)CN(C(=O)Nc1ncc(Cl)s1)c1ccc(F)cc12.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is JEGHUOPCBVEUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c17-13-6-19-14(25-13)20-15(24)22-8-16(3-4-21(7-16)9-23)11-5-10(18)1-2-12(11)22/h1-2,5-6,9H,3-4,7-8H2,(H,19,20,24).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 380.83 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-5-fluoro-1'-formylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).