(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol

C17H18N2O3 — CID 86334503

IUPAC(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol
SMILESCO/N=C1/CCc2cc([C@@H](O)[C@H](O)c3ccncc3)ccc21
InChIInChI=1S/C17H18N2O3/c1-22-19-15-5-3-12-10-13(2-4-14(12)15)17(21)16(20)11-6-8-18-9-7-11/h2,4,6-10,16-17,20-21H,3,5H2,1H3/b19-15-/t16-,17-/m1/s1
InChIKeyCSJXMGWIFCRNGY-VBSCTQBMSA-N
MW298.34 g/mol
LogP2.15
Rot. Bonds4

About (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol

(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol (PubChem CID 86334503) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol
PubChem CID86334503
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol
SMILESCO/N=C1/CCc2cc([C@@H](O)[C@H](O)c3ccncc3)ccc21
InChIInChI=1S/C17H18N2O3/c1-22-19-15-5-3-12-10-13(2-4-14(12)15)17(21)16(20)11-6-8-18-9-7-11/h2,4,6-10,16-17,20-21H,3,5H2,1H3/b19-15-/t16-,17-/m1/s1
InChIKeyCSJXMGWIFCRNGY-VBSCTQBMSA-N
XLogP2.15
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol?
The IUPAC name of (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol (CID 86334503) is (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol?
The canonical SMILES for (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol is CO/N=C1/CCc2cc([C@@H](O)[C@H](O)c3ccncc3)ccc21.
What is the InChIKey of (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol?
The InChIKey is CSJXMGWIFCRNGY-VBSCTQBMSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-22-19-15-5-3-12-10-13(2-4-14(12)15)17(21)16(20)11-6-8-18-9-7-11/h2,4,6-10,16-17,20-21H,3,5H2,1H3/b19-15-/t16-,17-/m1/s1.
What are the key properties of (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol?
(1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol has a molecular weight of 298.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]-2-pyridin-4-ylethane-1,2-diol is sourced from PubChem (CID 86334503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).