3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C22H22N2O4 — CID 68995153

IUPAC3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C1OCc2cc(CN3CC[C@@H](O)[C@@H](O)C3)ccc21
InChIInChI=1S/C22H22N2O4/c25-18-7-8-24(11-19(18)26)10-13-5-6-15-14(9-13)12-28-21(15)20-16-3-1-2-4-17(16)23-22(20)27/h1-6,9,18-19,25-26H,7-8,10-12H2,(H,23,27)/t18-,19+/m1/s1
InChIKeyAVHFVCDWEORBQS-MOPGFXCFSA-N
MW378.43 g/mol
LogP1.96
Rot. Bonds2

About 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68995153) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68995153
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=C1OCc2cc(CN3CC[C@@H](O)[C@@H](O)C3)ccc21
InChIInChI=1S/C22H22N2O4/c25-18-7-8-24(11-19(18)26)10-13-5-6-15-14(9-13)12-28-21(15)20-16-3-1-2-4-17(16)23-22(20)27/h1-6,9,18-19,25-26H,7-8,10-12H2,(H,23,27)/t18-,19+/m1/s1
InChIKeyAVHFVCDWEORBQS-MOPGFXCFSA-N
XLogP1.96
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68995153) is 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=C1OCc2cc(CN3CC[C@@H](O)[C@@H](O)C3)ccc21.
What is the InChIKey of 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is AVHFVCDWEORBQS-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-18-7-8-24(11-19(18)26)10-13-5-6-15-14(9-13)12-28-21(15)20-16-3-1-2-4-17(16)23-22(20)27/h1-6,9,18-19,25-26H,7-8,10-12H2,(H,23,27)/t18-,19+/m1/s1.
What are the key properties of 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 378.43 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S,4R)-3,4-dihydroxypiperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68995153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).