3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C24H26N2O3 — CID 68997990

IUPAC3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C1OCc2cc(CCN3CCCC(CO)C3)ccc21
InChIInChI=1S/C24H26N2O3/c27-14-17-4-3-10-26(13-17)11-9-16-7-8-19-18(12-16)15-29-23(19)22-20-5-1-2-6-21(20)25-24(22)28/h1-2,5-8,12,17,27H,3-4,9-11,13-15H2,(H,25,28)
InChIKeyCPDHNZOYQNQCJU-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.28
Rot. Bonds4

About 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68997990) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68997990
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C1OCc2cc(CCN3CCCC(CO)C3)ccc21
InChIInChI=1S/C24H26N2O3/c27-14-17-4-3-10-26(13-17)11-9-16-7-8-19-18(12-16)15-29-23(19)22-20-5-1-2-6-21(20)25-24(22)28/h1-2,5-8,12,17,27H,3-4,9-11,13-15H2,(H,25,28)
InChIKeyCPDHNZOYQNQCJU-UHFFFAOYSA-N
XLogP3.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68997990) is 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=C1OCc2cc(CCN3CCCC(CO)C3)ccc21.
What is the InChIKey of 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is CPDHNZOYQNQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-14-17-4-3-10-26(13-17)11-9-16-7-8-19-18(12-16)15-29-23(19)22-20-5-1-2-6-21(20)25-24(22)28/h1-2,5-8,12,17,27H,3-4,9-11,13-15H2,(H,25,28).
What are the key properties of 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 390.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68997990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).