1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol

C26H36N2O2 — CID 134108071

IUPAC1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol
SMILESCC#CCOc1ccc2c(c1)c(CN1CCC(O)CC1)cn2CCC1CCCCC1
InChIInChI=1S/C26H36N2O2/c1-2-3-17-30-24-9-10-26-25(18-24)22(19-27-14-12-23(29)13-15-27)20-28(26)16-11-21-7-5-4-6-8-21/h9-10,18,20-21,23,29H,4-8,11-17,19H2,1H3
InChIKeyXSXJYCALPOUZGS-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.97
Rot. Bonds7

About 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol

1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol (PubChem CID 134108071) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol
PubChem CID134108071
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol
SMILESCC#CCOc1ccc2c(c1)c(CN1CCC(O)CC1)cn2CCC1CCCCC1
InChIInChI=1S/C26H36N2O2/c1-2-3-17-30-24-9-10-26-25(18-24)22(19-27-14-12-23(29)13-15-27)20-28(26)16-11-21-7-5-4-6-8-21/h9-10,18,20-21,23,29H,4-8,11-17,19H2,1H3
InChIKeyXSXJYCALPOUZGS-UHFFFAOYSA-N
XLogP4.97
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol with MolForge

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Related Compounds

1-[[5-but-2-ynoxy-1-(3-methylbutyl)indol-3-yl]methyl]piperidin-4-ol
CID 134108065
1-[[5-cyclopentyloxy-1-(cyclopropylmethyl)indol-3-yl]methyl]piperidin-4-ol
CID 134108061
1-[[5-cyclopentyloxy-1-[(2,6-difluorophenyl)methyl]indol-3-yl]methyl]piperidin-4-ol
CID 134108056
1-[[5-[2-(4-chlorophenyl)ethoxy]-1-(cyclopropylmethyl)indol-3-yl]methyl]piperidin-4-ol
CID 134108064
1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol
CID 134107829
azepan-1-yl-[1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidin-4-yl]methanone
CID 53117764
[(3S)-1-[(1-ethyl-5-methoxyindol-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 92589969
5-methyl-1-(4-piperidin-1-ylbutyl)-3-(piperidin-1-ylmethyl)indole
CID 155559147
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidine-4-carboxamide
CID 20974080
[(3S,4S)-4-[1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidin-4-yl]pyrrolidin-3-yl]methanol
CID 91910139
3-(azepan-1-ylmethyl)-1-ethylindol-5-ol
CID 117175480
1-butyl-5-methyl-3-(piperidin-1-ylmethyl)indole
CID 132510881

Frequently Asked Questions

What is the IUPAC name of 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol (CID 134108071) is 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol is CC#CCOc1ccc2c(c1)c(CN1CCC(O)CC1)cn2CCC1CCCCC1.
What is the InChIKey of 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol?
The InChIKey is XSXJYCALPOUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-2-3-17-30-24-9-10-26-25(18-24)22(19-27-14-12-23(29)13-15-27)20-28(26)16-11-21-7-5-4-6-8-21/h9-10,18,20-21,23,29H,4-8,11-17,19H2,1H3.
What are the key properties of 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol?
1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol has a molecular weight of 408.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-but-2-ynoxy-1-(2-cyclohexylethyl)indol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 134108071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).