4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C23H26N2OS — CID 13327020

IUPAC4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCc1cc2[nH]cc(CCCC(=O)N3CC=C(c4cccs4)CC3)c2cc1C
InChIInChI=1S/C23H26N2OS/c1-16-13-20-19(15-24-21(20)14-17(16)2)5-3-7-23(26)25-10-8-18(9-11-25)22-6-4-12-27-22/h4,6,8,12-15,24H,3,5,7,9-11H2,1-2H3
InChIKeyPXHIRUCRILVYDW-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.48
Rot. Bonds5

About 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one

4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 13327020) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID13327020
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCc1cc2[nH]cc(CCCC(=O)N3CC=C(c4cccs4)CC3)c2cc1C
InChIInChI=1S/C23H26N2OS/c1-16-13-20-19(15-24-21(20)14-17(16)2)5-3-7-23(26)25-10-8-18(9-11-25)22-6-4-12-27-22/h4,6,8,12-15,24H,3,5,7,9-11H2,1-2H3
InChIKeyPXHIRUCRILVYDW-UHFFFAOYSA-N
XLogP5.48
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-methoxy-1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 10384807
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-phenylbutan-1-one
CID 60516306
4-(1H-indol-3-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 16582857
4-(2-methyl-1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 10316372
1-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086905
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 46277470
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696
1-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087040
2-[(5-hydroxy-1H-indol-3-yl)methylsulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 57320278

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 13327020) is 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is Cc1cc2[nH]cc(CCCC(=O)N3CC=C(c4cccs4)CC3)c2cc1C.
What is the InChIKey of 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is PXHIRUCRILVYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-16-13-20-19(15-24-21(20)14-17(16)2)5-3-7-23(26)25-10-8-18(9-11-25)22-6-4-12-27-22/h4,6,8,12-15,24H,3,5,7,9-11H2,1-2H3.
What are the key properties of 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 378.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 13327020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).