(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one

C18H16N2O5 — CID 5412583

IUPAC(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(O)C/C(=N\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O5/c21-17-18(22,12-3-1-2-4-13(12)19-17)10-14(20-23)11-5-6-15-16(9-11)25-8-7-24-15/h1-6,9,22-23H,7-8,10H2,(H,19,21)/b20-14+/t18-/m1/s1
InChIKeyIFFKGGLFZHXPPC-SQVRNEIYSA-N
MW340.34 g/mol
LogP1.87
Rot. Bonds3

About (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one

(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one (PubChem CID 5412583) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one
PubChem CID5412583
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one
SMILESO=C1Nc2ccccc2[C@]1(O)C/C(=N\O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O5/c21-17-18(22,12-3-1-2-4-13(12)19-17)10-14(20-23)11-5-6-15-16(9-11)25-8-7-24-15/h1-6,9,22-23H,7-8,10H2,(H,19,21)/b20-14+/t18-/m1/s1
InChIKeyIFFKGGLFZHXPPC-SQVRNEIYSA-N
XLogP1.87
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[2-(furan-2-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one
CID 694879
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2255217
(3S)-3-[2-(9H-fluoren-2-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 27183391
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
CID 3146849
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine
CID 53397824
(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
CID 170871582
spiro[1H-indole-3,9'-2,3,7,8-tetrahydropyrano[2,3-g][1,4]benzodioxine]-2-one
CID 123384679
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40943701
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
(3S)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 7012905

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one (CID 5412583) is (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one is O=C1Nc2ccccc2[C@]1(O)C/C(=N\O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is IFFKGGLFZHXPPC-SQVRNEIYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-17-18(22,12-3-1-2-4-13(12)19-17)10-14(20-23)11-5-6-15-16(9-11)25-8-7-24-15/h1-6,9,22-23H,7-8,10H2,(H,19,21)/b20-14+/t18-/m1/s1.
What are the key properties of (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one?
(3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 340.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyiminoethyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 5412583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).