[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione

C26H32N2OS — CID 1281079

IUPAC[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
SMILESCc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C26H32N2OS/c1-19(2)21-12-11-20(3)17-25(21)29-16-15-28-18-23(22-9-5-6-10-24(22)28)26(30)27-13-7-4-8-14-27/h5-6,9-12,17-19H,4,7-8,13-16H2,1-3H3
InChIKeyHDFJTJIVNVDRAT-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.31
Rot. Bonds6

About [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione

[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione (PubChem CID 1281079) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
PubChem CID1281079
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC Name[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione
SMILESCc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)c1
InChIInChI=1S/C26H32N2OS/c1-19(2)21-12-11-20(3)17-25(21)29-16-15-28-18-23(22-9-5-6-10-24(22)28)26(30)27-13-7-4-8-14-27/h5-6,9-12,17-19H,4,7-8,13-16H2,1-3H3
InChIKeyHDFJTJIVNVDRAT-UHFFFAOYSA-N
XLogP6.31
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-phenoxyethyl)indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1324805
1-benzyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 3907140
(5E)-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50850975
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methanethione
CID 126201911
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
(3E)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]indol-2-one
CID 126210887
cyclopropyl-[1-[3-(2,5-dimethylphenoxy)propyl]indol-3-yl]methanone
CID 2213955
[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 46499972
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22684330
[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]-morpholin-4-ylmethanethione
CID 50895894
2-cyano-N-(4-fluorophenyl)-3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 71833235
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 2944173

Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione?
The IUPAC name of [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione (CID 1281079) is [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione?
The canonical SMILES for [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione is Cc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)c1.
What is the InChIKey of [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione?
The InChIKey is HDFJTJIVNVDRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS/c1-19(2)21-12-11-20(3)17-25(21)29-16-15-28-18-23(22-9-5-6-10-24(22)28)26(30)27-13-7-4-8-14-27/h5-6,9-12,17-19H,4,7-8,13-16H2,1-3H3.
What are the key properties of [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione?
[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione has a molecular weight of 420.62 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 1281079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).