1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one

C30H42N4O2S2 — CID 143048878

IUPAC1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one
SMILESCSN1CC2(CCN(C(=O)C(COCc3ccccc3)NSCCN3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C30H42N4O2S2/c1-37-34-24-30(26-12-6-7-13-28(26)34)14-18-33(19-15-30)29(35)27(23-36-22-25-10-4-2-5-11-25)31-38-21-20-32-16-8-3-9-17-32/h2,4-7,10-13,27,31H,3,8-9,14-24H2,1H3
InChIKeyQADMQQQIWXMWSK-UHFFFAOYSA-N
MW554.83 g/mol
LogP4.95
Rot. Bonds11

About 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one

1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one (PubChem CID 143048878) has the molecular formula C30H42N4O2S2 and a molecular weight of 554.83 g/mol. Its IUPAC name is 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one.

Molecular Properties

Compound Name1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one
PubChem CID143048878
Molecular FormulaC30H42N4O2S2
Molecular Weight554.83 g/mol
Exact Mass554.27
IUPAC Name1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one
SMILESCSN1CC2(CCN(C(=O)C(COCc3ccccc3)NSCCN3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C30H42N4O2S2/c1-37-34-24-30(26-12-6-7-13-28(26)34)14-18-33(19-15-30)29(35)27(23-36-22-25-10-4-2-5-11-25)31-38-21-20-32-16-8-3-9-17-32/h2,4-7,10-13,27,31H,3,8-9,14-24H2,1H3
InChIKeyQADMQQQIWXMWSK-UHFFFAOYSA-N
XLogP4.95
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.83
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
CID 143048893
N-[(Z)-3-methylbut-1-enyl]ethanimine;N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide;propane
CID 143048892
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
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
8-methyl-N-[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 149450786
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
[2-methyl-1-[[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 23529195
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 154201030
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 170408622
2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid
CID 158370342

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one?
The IUPAC name of 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one (CID 143048878) is 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one.
What is the SMILES notation for 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one?
The canonical SMILES for 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one is CSN1CC2(CCN(C(=O)C(COCc3ccccc3)NSCCN3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one?
The InChIKey is QADMQQQIWXMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2S2/c1-37-34-24-30(26-12-6-7-13-28(26)34)14-18-33(19-15-30)29(35)27(23-36-22-25-10-4-2-5-11-25)31-38-21-20-32-16-8-3-9-17-32/h2,4-7,10-13,27,31H,3,8-9,14-24H2,1H3.
What are the key properties of 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one?
1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one has a molecular weight of 554.83 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one is sourced from PubChem (CID 143048878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).