1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione

C26H30N4O2S — CID 3860565

IUPAC1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C26H30N4O2S/c31-24(5-6-25(32)30-16-10-21-3-1-2-4-23(21)30)28-14-8-22(9-15-28)26-27-12-17-29(26)13-7-20-11-18-33-19-20/h1-4,11-12,17-19,22H,5-10,13-16H2
InChIKeyLBILRSMIWYKXFP-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.26
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione

1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione (PubChem CID 3860565) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
PubChem CID3860565
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C26H30N4O2S/c31-24(5-6-25(32)30-16-10-21-3-1-2-4-23(21)30)28-14-8-22(9-15-28)26-27-12-17-29(26)13-7-20-11-18-33-19-20/h1-4,11-12,17-19,22H,5-10,13-16H2
InChIKeyLBILRSMIWYKXFP-UHFFFAOYSA-N
XLogP4.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3860562
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 47058308
(4,5-dimethylfuran-2-yl)-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3861981
[1-(4-chlorophenyl)cyclopropyl]-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3876045
N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3806297
5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 3860287
1-[(3R)-3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 97270600
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388352
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 72854193
N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3853442
1,3-bis(2,3-dihydroindol-1-yl)propan-1-one
CID 109034718

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione (CID 3860565) is 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is LBILRSMIWYKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c31-24(5-6-25(32)30-16-10-21-3-1-2-4-23(21)30)28-14-8-22(9-15-28)26-27-12-17-29(26)13-7-20-11-18-33-19-20/h1-4,11-12,17-19,22H,5-10,13-16H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione?
1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 462.62 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 3860565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).