3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one

C21H24N4O2 — CID 154773537

IUPAC3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESC#CCCC1(CCC(=O)N2CCC(C3C(=O)Nc4ccccc43)CC2)N=N1
InChIInChI=1S/C21H24N4O2/c1-2-3-11-21(23-24-21)12-8-18(26)25-13-9-15(10-14-25)19-16-6-4-5-7-17(16)22-20(19)27/h1,4-7,15,19H,3,8-14H2,(H,22,27)
InChIKeyKYKVGCLTKXXWQP-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.32
Rot. Bonds6

About 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one

3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one (PubChem CID 154773537) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
PubChem CID154773537
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
SMILESC#CCCC1(CCC(=O)N2CCC(C3C(=O)Nc4ccccc43)CC2)N=N1
InChIInChI=1S/C21H24N4O2/c1-2-3-11-21(23-24-21)12-8-18(26)25-13-9-15(10-14-25)19-16-6-4-5-7-17(16)22-20(19)27/h1,4-7,15,19H,3,8-14H2,(H,22,27)
InChIKeyKYKVGCLTKXXWQP-UHFFFAOYSA-N
XLogP3.32
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 95968551
4-oxo-4-[3-(2-oxo-1,3-dihydroindol-3-yl)pyrrolidin-1-yl]butanoic acid
CID 134076449
3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 110710761
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
1,3-dimethyl-7-[3-oxo-3-[4-(2-oxo-1,3-dihydroindol-3-yl)piperidin-1-yl]propyl]purine-2,6-dione
CID 166183173
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
tert-butyl (3R)-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]pyrrolidine-1-carboxylate
CID 98060720
3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154747405
N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
CID 166423282
N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 154773469
3-[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 120988636

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one (CID 154773537) is 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one is C#CCCC1(CCC(=O)N2CCC(C3C(=O)Nc4ccccc43)CC2)N=N1.
What is the InChIKey of 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
The InChIKey is KYKVGCLTKXXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-2-3-11-21(23-24-21)12-8-18(26)25-13-9-15(10-14-25)19-16-6-4-5-7-17(16)22-20(19)27/h1,4-7,15,19H,3,8-14H2,(H,22,27).
What are the key properties of 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one?
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 364.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 154773537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).