2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

C16H22N2OS — CID 143048845

IUPAC2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CN(S)c1ccccc12
InChIInChI=1S/C16H22N2OS/c1-12(2)15(19)17-9-7-16(8-10-17)11-18(20)14-6-4-3-5-13(14)16/h3-6,12,20H,7-11H2,1-2H3
InChIKeyLHGFNFAPFSACGN-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.87
Rot. Bonds1

About 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one

2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 143048845) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
PubChem CID143048845
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)CN(S)c1ccccc12
InChIInChI=1S/C16H22N2OS/c1-12(2)15(19)17-9-7-16(8-10-17)11-18(20)14-6-4-3-5-13(14)16/h3-6,12,20H,7-11H2,1-2H3
InChIKeyLHGFNFAPFSACGN-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-oxo-3-phenylmethoxy-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-2-yl]-2-piperidin-1-ylacetamide
CID 143048854
tert-butyl 1'-(2,2-diphenylacetyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11352146
N-[(2R)-3-cyclobutyl-1-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]acetamide
CID 166300989
2-methyl-3-oxo-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropanoic acid
CID 122065639
ethyl 1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 143140741
1-spiro[2H-indole-3,1'-cyclopentane]-1-ylethanone
CID 3039209
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428
3-amino-2-methyl-1-spiro[2H-indole-3,1'-cyclopentane]-1-ylbutan-1-one;hydrochloride
CID 120501177
N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
CID 143048893
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
N-(4-acetylphenyl)-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide;N-[4-(1-hydroxyethyl)phenyl]-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 161107271
1'-tert-butylspiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 67540864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one (CID 143048845) is 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is CC(C)C(=O)N1CCC2(CC1)CN(S)c1ccccc12.
What is the InChIKey of 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is LHGFNFAPFSACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12(2)15(19)17-9-7-16(8-10-17)11-18(20)14-6-4-3-5-13(14)16/h3-6,12,20H,7-11H2,1-2H3.
What are the key properties of 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one?
2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 290.43 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-sulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 143048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).