(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C21H22FN3OS — CID 59004060

IUPAC(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1ccc[nH]c1=S)c1ccc(F)cc12
InChIInChI=1S/C21H22FN3OS/c1-2-10-24-11-7-21(8-12-24)14-25(18-6-5-15(22)13-17(18)21)20(26)16-4-3-9-23-19(16)27/h2-6,9,13H,1,7-8,10-12,14H2,(H,23,27)
InChIKeyZXYQQWWYWOFUPJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.06
Rot. Bonds3

About (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 59004060) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID59004060
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESC=CCN1CCC2(CC1)CN(C(=O)c1ccc[nH]c1=S)c1ccc(F)cc12
InChIInChI=1S/C21H22FN3OS/c1-2-10-24-11-7-21(8-12-24)14-25(18-6-5-15(22)13-17(18)21)20(26)16-4-3-9-23-19(16)27/h2-6,9,13H,1,7-8,10-12,14H2,(H,23,27)
InChIKeyZXYQQWWYWOFUPJ-UHFFFAOYSA-N
XLogP4.06
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 59004060) is (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is C=CCN1CCC2(CC1)CN(C(=O)c1ccc[nH]c1=S)c1ccc(F)cc12.
What is the InChIKey of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is ZXYQQWWYWOFUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-2-10-24-11-7-21(8-12-24)14-25(18-6-5-15(22)13-17(18)21)20(26)16-4-3-9-23-19(16)27/h2-6,9,13H,1,7-8,10-12,14H2,(H,23,27).
What are the key properties of (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
(5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 383.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 59004060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).