4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one

C23H26N2O2S — CID 18940856

IUPAC4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccc2[nH]cc(CC3=CCCN(CCCC(=O)c4cccs4)C3)c2c1
InChIInChI=1S/C23H26N2O2S/c1-27-19-8-9-21-20(14-19)18(15-24-21)13-17-5-2-10-25(16-17)11-3-6-22(26)23-7-4-12-28-23/h4-5,7-9,12,14-15,24H,2-3,6,10-11,13,16H2,1H3
InChIKeyFDYMYVCWNMKDLR-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.08
Rot. Bonds8

About 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one

4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 18940856) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID18940856
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESCOc1ccc2[nH]cc(CC3=CCCN(CCCC(=O)c4cccs4)C3)c2c1
InChIInChI=1S/C23H26N2O2S/c1-27-19-8-9-21-20(14-19)18(15-24-21)13-17-5-2-10-25(16-17)11-3-6-22(26)23-7-4-12-28-23/h4-5,7-9,12,14-15,24H,2-3,6,10-11,13,16H2,1H3
InChIKeyFDYMYVCWNMKDLR-UHFFFAOYSA-N
XLogP5.08
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3829344
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CID 5917598
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CID 1377905
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CID 44827
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CID 4284720
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CID 6516560
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CID 9885426
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one (CID 18940856) is 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one is COc1ccc2[nH]cc(CC3=CCCN(CCCC(=O)c4cccs4)C3)c2c1.
What is the InChIKey of 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is FDYMYVCWNMKDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-27-19-8-9-21-20(14-19)18(15-24-21)13-17-5-2-10-25(16-17)11-3-6-22(26)23-7-4-12-28-23/h4-5,7-9,12,14-15,24H,2-3,6,10-11,13,16H2,1H3.
What are the key properties of 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one?
4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 394.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-methoxy-1H-indol-3-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 18940856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).