ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol

C23H35N3O2S — CID 169138278

IUPACethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
SMILESCC.Cc1ccc2c(c1)C1(CCN(Cc3cnn(CCS(C)=O)c3)CC1)CC2O
InChIInChI=1S/C21H29N3O2S.C2H6/c1-16-3-4-18-19(11-16)21(12-20(18)25)5-7-23(8-6-21)14-17-13-22-24(15-17)9-10-27(2)26;1-2/h3-4,11,13,15,20,25H,5-10,12,14H2,1-2H3;1-2H3
InChIKeyHRDRTNSZKFNCRM-UHFFFAOYSA-N
MW417.62 g/mol
LogP3.57
Rot. Bonds5

About ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol

ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol (PubChem CID 169138278) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol.

Molecular Properties

Compound Nameethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
PubChem CID169138278
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Nameethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
SMILESCC.Cc1ccc2c(c1)C1(CCN(Cc3cnn(CCS(C)=O)c3)CC1)CC2O
InChIInChI=1S/C21H29N3O2S.C2H6/c1-16-3-4-18-19(11-16)21(12-20(18)25)5-7-23(8-6-21)14-17-13-22-24(15-17)9-10-27(2)26;1-2/h3-4,11,13,15,20,25H,5-10,12,14H2,1-2H3;1-2H3
InChIKeyHRDRTNSZKFNCRM-UHFFFAOYSA-N
XLogP3.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 169138385
1,1,5-trimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[2-benzofuran-3,4'-piperidine]
CID 169138377
(1R)-N-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 97400469
1'-[(9-ethylcarbazol-3-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol
CID 57400177
N,N-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-amine
CID 134079367
(1S)-1-methoxy-6-methyl-1'-(thiophen-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]
CID 97415521
1-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 124841753
1-[(1-ethylpyrazol-4-yl)methyl]-4-methylpiperidin-4-ol
CID 81114923
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
(1S)-1'-[(4-fluorophenyl)methyl]-1-methoxy-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]
CID 97415529
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The IUPAC name of ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol (CID 169138278) is ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol.
What is the SMILES notation for ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The canonical SMILES for ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol is CC.Cc1ccc2c(c1)C1(CCN(Cc3cnn(CCS(C)=O)c3)CC1)CC2O.
What is the InChIKey of ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
The InChIKey is HRDRTNSZKFNCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.C2H6/c1-16-3-4-18-19(11-16)21(12-20(18)25)5-7-23(8-6-21)14-17-13-22-24(15-17)9-10-27(2)26;1-2/h3-4,11,13,15,20,25H,5-10,12,14H2,1-2H3;1-2H3.
What are the key properties of ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol?
ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol has a molecular weight of 417.62 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1'-[[1-(2-methylsulfinylethyl)pyrazol-4-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-ol is sourced from PubChem (CID 169138278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).