[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

C23H26N2O2S — CID 86833054

IUPAC[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCOc1ccc2[nH]cc(C3CCN(C(=O)c4ccc(CSC)cc4)CC3)c2c1
InChIInChI=1S/C23H26N2O2S/c1-27-19-7-8-22-20(13-19)21(14-24-22)17-9-11-25(12-10-17)23(26)18-5-3-16(4-6-18)15-28-2/h3-8,13-14,17,24H,9-12,15H2,1-2H3
InChIKeyDKTPUDCUAUSCHK-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.06
Rot. Bonds5

About [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 86833054) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
PubChem CID86833054
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCOc1ccc2[nH]cc(C3CCN(C(=O)c4ccc(CSC)cc4)CC3)c2c1
InChIInChI=1S/C23H26N2O2S/c1-27-19-7-8-22-20(13-19)21(14-24-22)17-9-11-25(12-10-17)23(26)18-5-3-16(4-6-18)15-28-2/h3-8,13-14,17,24H,9-12,15H2,1-2H3
InChIKeyDKTPUDCUAUSCHK-UHFFFAOYSA-N
XLogP5.06
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 113087534
5-[4-(5-methoxy-1H-indol-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 167745823
2-(4-fluorophenyl)-1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087543
(3-ethyl-1-methylpyrazol-4-yl)-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 126787585
(4-hydroxycyclohexyl)-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 126767282
[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 87010084
cyclohexyl-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087522
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-pyrimidin-5-ylethanone
CID 100729080
1-(azepan-1-yl)-2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 47538961
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390
1-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 126769292

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (CID 86833054) is [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is COc1ccc2[nH]cc(C3CCN(C(=O)c4ccc(CSC)cc4)CC3)c2c1.
What is the InChIKey of [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is DKTPUDCUAUSCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-27-19-7-8-22-20(13-19)21(14-24-22)17-9-11-25(12-10-17)23(26)18-5-3-16(4-6-18)15-28-2/h3-8,13-14,17,24H,9-12,15H2,1-2H3.
What are the key properties of [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 394.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 86833054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).