N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide

C24H29N3O3S — CID 143048893

IUPACN-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
SMILESCSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O3S/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19/h2-10,18,21H,11-17H2,1H3,(H,25,28)
InChIKeyVDXOOFMDBITRDO-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.98
Rot. Bonds8

About N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide

N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide (PubChem CID 143048893) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
PubChem CID143048893
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide
SMILESCSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21
InChIInChI=1S/C24H29N3O3S/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19/h2-10,18,21H,11-17H2,1H3,(H,25,28)
InChIKeyVDXOOFMDBITRDO-UHFFFAOYSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxy-2-(2-piperidin-1-ylethylsulfanylamino)propan-1-one
CID 143048878
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
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
[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
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-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
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
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-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide?
The IUPAC name of N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide (CID 143048893) is N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide.
What is the SMILES notation for N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide?
The canonical SMILES for N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide is CSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC=O)CC2)c2ccccc21.
What is the InChIKey of N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide?
The InChIKey is VDXOOFMDBITRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-31-27-17-24(20-9-5-6-10-22(20)27)11-13-26(14-12-24)23(29)21(25-18-28)16-30-15-19-7-3-2-4-8-19/h2-10,18,21H,11-17H2,1H3,(H,25,28).
What are the key properties of N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide?
N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide has a molecular weight of 439.58 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]formamide is sourced from PubChem (CID 143048893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).