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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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).